N,N-Dimethylaniline (CHEM004172)

Record Information
Version1.0
Creation Date2016-05-19 01:36:30 UTC
Update Date2026-08-24 12:08:22 UTC
Accession NumberCHEM004172
Identification
Common NameN,N-Dimethylaniline
ClassSmall Molecule
Description
Contaminant Sources
  • Clean Air Act Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 3
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DimethylaminobenzeneChEBI
DimethylanilineChEBI
DimethylphenylamineChEBI
N,N-Dimethyl-N-phenylamineChEBI
N,N-DimethylbenzenamineChEBI
N,N-DimethylbenzeneamineChEBI
N,N-DimethylphenylamineChEBI
N,N-(Dimethylamino)benzeneHMDB
N,N-Dimethyl-benzenamineHMDB
N,N-Dimethylaniline sulfate (1:1)HMDB
N,N-Dimethylaniline hydrochlorideHMDB
N,N-Dimethylaniline hydroiodideHMDB
Chemical FormulaC8H11N
Average Molecular Mass121.180 g/mol
Monoisotopic Mass121.089 g/mol
CAS Registry Number121-69-7
IUPAC NameN,N-dimethylaniline
Traditional Namedimethylaniline
SMILESCN(C)C1=CC=CC=C1
InChI IdentifierInChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
InChI KeyJLTDJTHDQAWBAV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylarylamines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • Organopnictogen compound
  • Hydrocarbon derivative
  • 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 Solubility14.4 g/LALOGPS
logP2.05ALOGPS
logP2.08ChemAxon
logS-0.92ALOGPS
pKa (Strongest Basic)5.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.49 m³·mol⁻¹ChemAxon
Polarizability14.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDHMDB0001020
FooDB IDFDB005128
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNN-DIMETHYLANILINE
METLIN ID5949
PDB IDNot Available
Wikipedia LinkDimethylaniline
Chemspider ID924
ChEBI ID16269
PubChem Compound ID949
Kegg Compound IDC02846
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Li, Guo-tao; Guan, Nai-jia; Zhang, Huai-bin; Liu, Shu-quan. Synthesis of N, N-dimethylaniline by aniline and methanol over b zeolite catalyst. Shiyou Huagong (2002), 31(2), 81-83.
2. Li, Guo-tao; Guan, Nai-jia; Zhang, Huai-bin; Liu, Shu-quan. Synthesis of N, N-dimethylaniline by aniline and methanol over b zeolite catalyst. Shiyou Huagong (2002), 31(2), 81-83.
3. DeBruin LS, Josephy PD, Pawliszyn JB: Solid-phase microextraction of monocyclic aromatic amines from biological fluids. Anal Chem. 1998 May 1;70(9):1986-92.
4. Berckmans RJ, Boer P: An inexpensive method for sensitive enzymatic determination of oxalate in urine and plasma. Clin Chem. 1988 Jul;34(7):1451-5.
5. Raza H, Bhagwat SV, John A: Flavin-containing monooxygenase activity in camel tissues: comparison with rat and human liver enzymes. Comp Biochem Physiol C Toxicol Pharmacol. 2004 Dec;139(4):289-93.
6. Headley JV, Maxwell DB, Swyngedouw C, Purdy JR: Determination of combined residues of metalaxyl and 2,6-dimethylaniline metabolites in urine by gas chromatography/mass spectrometry. J AOAC Int. 1996 Jan-Feb;79(1):117-23.
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=24315030