NAV

Octamethylenediamine

Identification

Generic Name
Octamethylenediamine
DrugBank Accession Number
DB04333
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 144.2578
Monoisotopic: 144.16264865
Chemical Formula
C8H20N2
Synonyms
  • 1,8-Diaminooctane
  • 1,8-Octamethylenediamine
  • 1,8-Octanediamine
  • 1,8-Octylenediamine
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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
Not Available
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

Not Available

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
alkane-alpha,omega-diamine (CHEBI:73112) / a small molecule (18-DIAMINOOCTANE)
Affected organisms
Not Available

Chemical Identifiers

UNII
53A6694PIE
CAS number
373-44-4
InChI Key
PWGJDPKCLMLPJW-UHFFFAOYSA-N
InChI
InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2
IUPAC Name
octane-1,8-diamine
SMILES
NCCCCCCCCN

References

General References
Not Available
PubChem Compound
24250
PubChem Substance
46508806
ChemSpider
22672
BindingDB
50129716
ChEBI
73112
ChEMBL
CHEMBL29392
ZINC
ZINC000001677582
PDBe Ligand
DIA
PDB Entries
1h83 / 2xmf / 3bi5 / 3wwx

Clinical Trials

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PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)52 °CPhysProp
boiling point (°C)225 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility2.43 mg/mLALOGPS
logP1.29ALOGPS
logP0.93Chemaxon
logS-1.8ALOGPS
pKa (Strongest Basic)10.51Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area52.04 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity45.78 m3·mol-1Chemaxon
Polarizability19.35 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9051
Blood Brain Barrier+0.8222
Caco-2 permeable+0.8343
P-glycoprotein substrateNon-substrate0.5814
P-glycoprotein inhibitor INon-inhibitor0.959
P-glycoprotein inhibitor IINon-inhibitor0.7959
Renal organic cation transporterNon-inhibitor0.6136
CYP450 2C9 substrateNon-substrate0.9032
CYP450 2D6 substrateSubstrate0.5095
CYP450 3A4 substrateNon-substrate0.8504
CYP450 1A2 substrateNon-inhibitor0.8484
CYP450 2C9 inhibitorNon-inhibitor0.9071
CYP450 2D6 inhibitorNon-inhibitor0.9517
CYP450 2C19 inhibitorNon-inhibitor0.908
CYP450 3A4 inhibitorNon-inhibitor0.951
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8999
Ames testNon AMES toxic0.9133
CarcinogenicityNon-carcinogens0.5746
BiodegradationNot ready biodegradable0.5764
Rat acute toxicity2.3268 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7989
hERG inhibition (predictor II)Non-inhibitor0.829
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (4 TMS)GC-MSsplash10-0fni-1900000000-ccf88aeccabcbcd2b5fc
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9100000000-d23fe4b2e7ad2fa6f863
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-004j-0900000000-355a7adc74fd7a61cf4d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-7900000000-66bb7b2cb16469ccc938
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-393c4fe7e5375f8957d1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00e9-9200000000-c3c2d7077164cec70190
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-a9e053226af71e6c59aa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053u-9000000000-714bc7140ffca58d88a0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9300000000-690d957a9633a70fbe8a
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]-140.6444041
predicted
DarkChem Lite v0.1.0
[M-H]-135.96364
predicted
DeepCCS 1.0 (2019)
[M+H]+141.3232041
predicted
DarkChem Lite v0.1.0
[M+H]+138.45158
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.35152
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52