2-methyl-4-(2-methylphenyl)aniline

• ChemBase ID: 74083
• Molecular Formular: C14H15N
• Molecular Mass: 197.2756
• Monoisotopic Mass: 197.12044949
• SMILES: Nc1ccc(cc1C)c1c(cccc1)C
• Canonical SMILES: Cc1cc(ccc1N)c1ccccc1C
• InChI: InChI=1S/C14H15N/c1-10-5-3-4-6-13(10)12-7-8-14(15)11(2)9-12/h3-9H,15H2,1-2H3
• InChIKey: HSQVHYANHDSFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(2-methylphenyl)aniline
• IUPAC Traditional name: 2',3-dimethyl-4-aminobiphenyl
• Synonyms: 2',3-Dimethyl-4-biphenylamine; 3,2'-Dimethyl-4-aminodiphenyl; DMAB; 4-Amino-3,2'-dimethylbiphenyl

Database IDs

• CAS Number: 13394-86-0
• MDL Number: MFCD00047851
• PubChem SID: 162039002
• PubChem CID: 25948

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.799284
• LogD (pH = 7.4): 3.8181422
• Log P: 3.818388
• Molar Refractivity: 65.977 cm^3
• Polarizability: 26.115414 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Oil
• Boiling Point: 115-117°C/0.5 mm

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - A605000

Potential carcinogen found in dairy products.

REFERENCES

• Vetrano, A., et al.: J. Biol. Chem., 280, 35372 (2005)
• Hsieh, M., et al.: J. Food Protect., 70, 1025 (2005)