3,4-Dimethylaniline (CHEM015714)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:58:46 UTC
Update Date2016-11-09 01:15:16 UTC
Accession NumberCHEM015714
Identification
Common Name3,4-Dimethylaniline
ClassSmall Molecule
Description
Contaminant Sources
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Amino-3,4-dimethylbenzeneChEBI
3,4-DimethylaminobenzeneChEBI
3,4-DimethylbenzenamineChEBI
3,4-Dimethylbenzene-1-amineChEBI
3,4-DimethylbenzeneamineChEBI
3,4-DimethylphenylamineChEBI
3,4-XylidineChEBI
3,4-XylylamineChEBI
4-Amino-1,2-dimethylbenzeneChEBI
4-Amino-O-xyleneChEBI
Chemical FormulaC8H11N
Average Molecular Mass121.180 g/mol
Monoisotopic Mass121.089 g/mol
CAS Registry Number95-64-7
IUPAC Name3,4-dimethylaniline
Traditional Name3,4-dimethylaniline
SMILESCC1=CC=C(N)C=C1C
InChI IdentifierInChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3
InChI KeyDOLQYFPDPKPQSS-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassXylenes
Direct Parento-Xylenes
Alternative Parents
Substituents
  • O-xylene
  • Aniline or substituted anilines
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.48 g/LALOGPS
logP1.82ALOGPS
logP2.17ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)5.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.84 m³·mol⁻¹ChemAxon
Polarizability14.41 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-004i-1900000000-f6691eb142351fc30d55Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-9800000000-b3c2a0148303510c0102Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-6b8f7fda93582760cb05Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-2900000000-42d06b34b7a8ae4224acSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ik9-3090010100-adf645ac1c4067887e32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0900000000-019efa231e932209c756Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-1900000000-d0794a10a1c2e66eaa3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9500000000-e19d5c11e95b211c472dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-85225e45669b7ba4b257Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-6f269323bbd74ba17b2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uk9-7900000000-18d25c581ea7d5c5452eSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB03018
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link3,4-xylidine
Chemspider IDNot Available
ChEBI ID39901
PubChem Compound ID7248
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1499570
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18113546