2,5-Dimethylaniline (CHEM015716)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:58:48 UTC
Update Date2016-11-09 01:15:16 UTC
Accession NumberCHEM015716
Identification
Common Name2,5-Dimethylaniline
ClassSmall Molecule
Description
Contaminant Sources
  • IARC Carcinogens Group 3
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • Tobacco Smoke Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Amino-2,5-dimethylbenzeneChEBI
2,5-Dimethyl-benzenamineChEBI
2,5-DimethylbenzenamineChEBI
2,5-DimethylbenzeneamineChEBI
2,5-DimethylphenylamineChEBI
2,5-XylideneChEBI
2-Amino-1,4-dimethylbenzeneChEBI
2-Amino-1,4-xyleneChEBI
2-Amino-p-xyleneChEBI
5-Methyl-O-toluidineChEBI
6-Methyl-m-toluidineChEBI
p-DimethylanilineChEBI
p-XylidineChEBI
HCL OF 2,5-XylideneMeSH
2,5-XylidineChEBI
Chemical FormulaC8H11N
Average Molecular Mass121.180 g/mol
Monoisotopic Mass121.089 g/mol
CAS Registry Number95-78-3
IUPAC Name2,5-dimethylaniline
Traditional Name2,5-xylidine
SMILESCC1=CC=C(C)C(N)=C1
InChI IdentifierInChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3
InChI KeyVOWZNBNDMFLQGM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as p-xylenes. These are aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassXylenes
Direct Parentp-Xylenes
Alternative Parents
Substituents
  • P-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 Solubility5.07 g/LALOGPS
logP1.79ALOGPS
logP2.17ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)4.65ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.84 m³·mol⁻¹ChemAxon
Polarizability14.46 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 - EI-B (Non-derivatized)splash10-05i0-9600000000-5da2b91cd08d98c443eaSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-9ae75762576c996923e6Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-0900000000-88f2f3520549f363a5b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0900000000-57c661941ae1491f3c92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-1900000000-ad11848e32aefd12c3a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9600000000-3343191bfb101e4aa7e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-63ba781d773af2dd8e56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-e8bf3a88f51ffa254ffaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uk9-7900000000-5fbe32553a3d82b1aa16Spectrum
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 IDDB02163
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 Link2,5-Xylidine
Chemspider IDNot Available
ChEBI ID518305
PubChem Compound ID7259
Kegg Compound IDC18993
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17482318
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20188874