NAV

Butylamine

Identification

Generic Name
Butylamine
DrugBank Accession Number
DB03659
Background

Butylamine is a colourless liquid which acquires a yellow colour upon storage in air. It is one of the four isomeric amines of butane. It is known to have the fishy, ammonia-like odor common to amines.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 73.1368
Monoisotopic: 73.089149357
Chemical Formula
C4H11N
Synonyms
  • 1-aminobutane
  • 1-butanamine
  • n-butylamine
External IDs
  • FEMA NO. 3130
  • NSC-8029
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCandidapepsin-2Not AvailableYeast
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Oral rat LD50 is 366 mg/kg.

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Monoalkylamines
Alternative Parents
Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Organopnictogen compound / Primary aliphatic amine
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
primary aliphatic amine (CHEBI:43799) / a small molecule (BUTYLAMINE)
Affected organisms
Not Available

Chemical Identifiers

UNII
N2QV60B4WR
CAS number
109-73-9
InChI Key
HQABUPZFAYXKJW-UHFFFAOYSA-N
InChI
InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
IUPAC Name
butan-1-amine
SMILES
CCCCN

References

Synthesis Reference

Andrew P. Dunlop, "Bis(hydroxymethylfurfuryl)butylamine and method of preparation." U.S. Patent US4219485, issued July, 1979.

US4219485
General References
Not Available
Human Metabolome Database
HMDB0031321
PubChem Compound
8007
PubChem Substance
46508030
ChemSpider
7716
ChEBI
43799
ChEMBL
CHEMBL13968
ZINC
ZINC000001586365
PDBe Ligand
LYT
Wikipedia
N-Butylamine
PDB Entries
1ym2
MSDS
Download (76.7 KB)

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Liquid
Experimental Properties
PropertyValueSource
melting point (°C)-49.1 °CPhysProp
boiling point (°C)77 °CPhysProp
water solubility1E+006 mg/L (at 20 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP0.97HANSCH,C ET AL. (1995)
pKa10.8 (at 20 °C)PERRIN,DD (1965)
Predicted Properties
PropertyValueSource
Water Solubility80.7 mg/mLALOGPS
logP0.85ALOGPS
logP0.7Chemaxon
logS0.04ALOGPS
pKa (Strongest Basic)10.21Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.02 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity23.79 m3·mol-1Chemaxon
Polarizability9.66 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9587
Caco-2 permeable+0.8242
P-glycoprotein substrateNon-substrate0.6145
P-glycoprotein inhibitor INon-inhibitor0.9077
P-glycoprotein inhibitor IINon-inhibitor0.9415
Renal organic cation transporterNon-inhibitor0.7416
CYP450 2C9 substrateNon-substrate0.8673
CYP450 2D6 substrateSubstrate0.6591
CYP450 3A4 substrateNon-substrate0.7738
CYP450 1A2 substrateNon-inhibitor0.6954
CYP450 2C9 inhibitorNon-inhibitor0.9072
CYP450 2D6 inhibitorNon-inhibitor0.7098
CYP450 2C19 inhibitorNon-inhibitor0.8807
CYP450 3A4 inhibitorNon-inhibitor0.9245
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8873
Ames testNon AMES toxic0.9317
CarcinogenicityCarcinogens 0.5632
BiodegradationReady biodegradable0.8994
Rat acute toxicity2.2694 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8976
hERG inhibition (predictor II)Non-inhibitor0.8477
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
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Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9000000000-2371d44d361eeb8cbce1
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-8d8e2f1b9d5be13a2c4b
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-1879b6b6042c35ccc03f
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-ffebea123990592a7025
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00g0-2900000000-08dcf554fdfda22b7677
Mass Spectrum (Electron Ionization)MSsplash10-001i-9000000000-33670ea030c4f9fdcb56
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0a4i-9000000000-0b7e033b11fa47eb4915
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-9000000000-bccf03a14045e85b63ab
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-1a87c88281de6f57e3a3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-f65659e9c8948b0127c1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-041cf83e177957804ac6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-93b4063fd44a802cedb1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-65164804fff8bf29195c
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-106.2004909
predicted
DarkChem Lite v0.1.0
[M-H]-106.2130909
predicted
DarkChem Lite v0.1.0
[M-H]-106.1299909
predicted
DarkChem Lite v0.1.0
[M-H]-106.1430909
predicted
DarkChem Lite v0.1.0
[M-H]-119.91663
predicted
DeepCCS 1.0 (2019)
[M+H]+107.0589909
predicted
DarkChem Lite v0.1.0
[M+H]+106.9220909
predicted
DarkChem Lite v0.1.0
[M+H]+107.0804909
predicted
DarkChem Lite v0.1.0
[M+H]+107.1851909
predicted
DarkChem Lite v0.1.0
[M+H]+121.81203
predicted
DeepCCS 1.0 (2019)
[M+Na]+106.5990909
predicted
DarkChem Lite v0.1.0
[M+Na]+106.5405909
predicted
DarkChem Lite v0.1.0
[M+Na]+106.5754909
predicted
DarkChem Lite v0.1.0
[M+Na]+106.5079909
predicted
DarkChem Lite v0.1.0
[M+Na]+129.72366
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Candidapepsin-2
Kind
Protein
Organism
Yeast
Pharmacological action
Unknown
General Function
Drug binding
Specific Function
Secreted aspartic peptidases (SAPs) are a group of ten acidic hydrolases considered as key virulence factors. These enzymes supply the fungus with nutrient amino acids as well as are able to degrad...
Gene Name
SAP2
Uniprot ID
P0DJ06
Uniprot Name
Candidapepsin-2
Molecular Weight
42315.655 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at February 21, 2024 02:33