NAV

3,4-dimethylaniline

Identification

Generic Name
3,4-dimethylaniline
DrugBank Accession Number
DB03018
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 121.1796
Monoisotopic: 121.089149357
Chemical Formula
C8H11N
Synonyms
  • 1-amino-3,4-dimethylbenzene
  • 3,4-dimethylaminobenzene
  • 3,4-dimethylbenzenamine
  • 3,4-dimethylbenzene-1-amine
  • 3,4-dimethylbenzeneamine
  • 3,4-dimethylphenylamine
  • 3,4-xylidine
  • 3,4-xylylamine
  • 4-amino-1,2-dimethylbenzene
  • 4-amino-o-xylene
External IDs
  • NSC-41800
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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
UNicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferaseNot AvailableSalmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
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 o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Xylenes
Direct Parent
o-Xylenes
Alternative Parents
Aniline and substituted anilines / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aniline or substituted anilines / Aromatic homomonocyclic compound / Hydrocarbon derivative / O-xylene / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Primary amine
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
primary arylamine, dimethylaniline (CHEBI:39901)
Affected organisms
Not Available

Chemical Identifiers

UNII
R27I33AIDT
CAS number
95-64-7
InChI Key
DOLQYFPDPKPQSS-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3
IUPAC Name
3,4-dimethylaniline
SMILES
CC1=CC=C(N)C=C1C

References

General References
Not Available
PubChem Compound
7248
PubChem Substance
46508447
ChemSpider
13860491
ChEBI
39901
ChEMBL
CHEMBL1230039
ZINC
ZINC000003860992
PDBe Ligand
34A
PDB Entries
1l4k

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
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility4.49 mg/mLALOGPS
logP1.82ALOGPS
logP2.17Chemaxon
logS-1.4ALOGPS
pKa (Strongest Basic)5.18Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.02 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity40.84 m3·mol-1Chemaxon
Polarizability14.41 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9878
Blood Brain Barrier+0.9612
Caco-2 permeable+0.8706
P-glycoprotein substrateNon-substrate0.8501
P-glycoprotein inhibitor INon-inhibitor0.9543
P-glycoprotein inhibitor IINon-inhibitor0.9868
Renal organic cation transporterNon-inhibitor0.8858
CYP450 2C9 substrateNon-substrate0.8302
CYP450 2D6 substrateNon-substrate0.8248
CYP450 3A4 substrateNon-substrate0.7306
CYP450 1A2 substrateNon-inhibitor0.5
CYP450 2C9 inhibitorNon-inhibitor0.8209
CYP450 2D6 inhibitorNon-inhibitor0.8926
CYP450 2C19 inhibitorNon-inhibitor0.7757
CYP450 3A4 inhibitorNon-inhibitor0.9489
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6826
Ames testAMES toxic0.9707
CarcinogenicityNon-carcinogens0.5087
BiodegradationNot ready biodegradable0.7888
Rat acute toxicity2.1425 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9635
hERG inhibition (predictor II)Non-inhibitor0.9172
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 (1 TMS)GC-MSsplash10-004i-1900000000-f6691eb142351fc30d55
GC-MS Spectrum - EI-BGC-MSsplash10-05fr-9800000000-b3c2a0148303510c0102
GC-MS Spectrum - EI-BGC-MSsplash10-00di-4900000000-6b8f7fda93582760cb05
GC-MS Spectrum - EI-BGC-MSsplash10-00di-2900000000-42d06b34b7a8ae4224ac
GC-MS Spectrum - EI-BGC-MSsplash10-0ik9-3090010100-adf645ac1c4067887e32
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-3900000000-6d304e0095cd79ec1f61
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-f9b5943f996b19cf35d8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-8900000000-73cd9663d34a7765649b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-3900000000-e8a4cbed65667dc79eee
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-016r-9000000000-a237b426edefd2690941
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0htc-9500000000-ba35a15e5621a96c0af3
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]-124.8973203
predicted
DarkChem Lite v0.1.0
[M-H]-124.8200203
predicted
DarkChem Lite v0.1.0
[M-H]-126.24345
predicted
DeepCCS 1.0 (2019)
[M+H]+125.8512203
predicted
DarkChem Lite v0.1.0
[M+H]+125.8871203
predicted
DarkChem Lite v0.1.0
[M+H]+129.2825
predicted
DeepCCS 1.0 (2019)
[M+Na]+125.0746203
predicted
DarkChem Lite v0.1.0
[M+Na]+125.0973203
predicted
DarkChem Lite v0.1.0
[M+Na]+138.23927
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
Kind
Protein
Organism
Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
Pharmacological action
Unknown
General Function
Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase activity
Specific Function
Catalyzes the synthesis of alpha-ribazole-5'-phosphate from nicotinate mononucleotide (NAMN) and 5,6-dimethylbenzimidazole (DMB).
Gene Name
cobT
Uniprot ID
Q05603
Uniprot Name
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
Molecular Weight
36612.305 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 June 12, 2020 16:52