3-(3-methylphenyl)aniline

• ChemBase ID: 306859
• Molecular Formular: C13H13N
• Molecular Mass: 183.24902
• Monoisotopic Mass: 183.10479942
• SMILES: c1(c2cc(ccc2)C)cc(N)ccc1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)N
• InChI: InChI=1S/C13H13N/c1-10-4-2-5-11(8-10)12-6-3-7-13(14)9-12/h2-9H,14H2,1H3
• InChIKey: IGBRHNWAPXUJRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)aniline
• IUPAC Traditional name: 3-(3-methylphenyl)aniline
• Synonyms: (3'-methylbiphenyl-3-yl)amine

Database IDs

• CAS Number: 400749-90-8
• MDL Number: MFCD03424664

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2754097
• LogD (pH = 7.4): 3.3045816
• Log P: 3.3049667
• Molar Refractivity: 60.9358 cm^3
• Polarizability: 24.359869 Å^3
• Polar Surface Area: 26.02 Å^2