3'-Methyl-4-dimethylaminoazobenzene (CHEM016347)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:28:22 UTC
Update Date2016-11-09 01:15:22 UTC
Accession NumberCHEM016347
Identification
Common Name3'-Methyl-4-dimethylaminoazobenzene
ClassSmall Molecule
DescriptionA member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 3 by a methyl group, while the other is substituted at position 4 by a dimethylamino group. It is a potent liver carcinogen.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3',N,N-Trimethyl-4-aminoazobenzeneChEBI
3'-MdabChEBI
3'-Me-dabChEBI
3'-Methyl-4-(dimethylamine)azobenzeneChEBI
3'-Methyl-4-(dimethylamino)azobenzeneChEBI
3'-Methyl-4-(N,N-dimethylamino)azobenzeneChEBI
3'-Methyl-4-dimethylaminoazobenzeneChEBI
3'-Methyl-dabChEBI
3'-Methyl-N,N-dimethyl-4-aminoazobenzeneChEBI
3'-MethylbuttergelbChEBI
3'-MethyldimethylaminoazobenzolChEBI
4-(N,N-Dimethylamino)-3'-methylazobenzeneChEBI
4-Dimethylamino-3'-methylazobenzeneChEBI
M'-methyl-p-dimethylaminoazobenzeneChEBI
MDABChEBI
N,N-Dimethyl-4-[(3-methylphenyl)azo]benzenamineChEBI
N,N-Dimethyl-4-[(3-methylphenyl)diazenyl]anilineChEBI
N,N-Dimethyl-p-(m-tolylazo)anilineChEBI
Chemical FormulaC15H17N3
Average Molecular Mass239.322 g/mol
Monoisotopic Mass239.142 g/mol
CAS Registry Number55-80-1
IUPAC NameN,N-dimethyl-4-[(E)-2-(3-methylphenyl)diazen-1-yl]aniline
Traditional NameN,N-dimethyl-4-[(E)-2-(3-methylphenyl)diazen-1-yl]aniline
SMILESCN(C)C1=CC=C(C=C1)\N=N\C1=CC=CC(C)=C1
InChI IdentifierInChI=1S/C15H17N3/c1-12-5-4-6-14(11-12)17-16-13-7-9-15(10-8-13)18(2)3/h4-11H,1-3H3/b17-16+
InChI KeyLVTFSVIRYMXRSR-WUKNDPDISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzobenzenes
Sub ClassNot Available
Direct ParentAzobenzenes
Alternative Parents
Substituents
  • Azobenzene
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Tertiary amine
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • 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 Solubility0.019 g/LALOGPS
logP4.9ALOGPS
logP5ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)3.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.96 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity79.85 m³·mol⁻¹ChemAxon
Polarizability28.36 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-57ca16b62d697e11482eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1090000000-2223808dfaed0b08c166Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0g4l-5490000000-83c12542c3097c388b9dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-061d978d72272627f5ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0190000000-5aefc7ee498c99ff7ecfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ds-4890000000-b6da23e4fe2561fb38d3Spectrum
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 IDNot Available
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 LinkNot Available
Chemspider IDNot Available
ChEBI ID76329
PubChem Compound IDNot Available
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=105111
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=13844328
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=192081
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=209888
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=48420
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=828524