3-(4-methylphenyl)aniline

• ChemBase ID: 91689
• Molecular Formular: C13H13N
• Molecular Mass: 183.24902
• Monoisotopic Mass: 183.10479942
• SMILES: Nc1cccc(c1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1cccc(c1)N
• InChI: InChI=1S/C13H13N/c1-10-5-7-11(8-6-10)12-3-2-4-13(14)9-12/h2-9H,14H2,1H3
• InChIKey: LCYGPGAOVHOANX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)aniline
• IUPAC Traditional name: 3-(4-methylphenyl)aniline
• Synonyms: 4'-Methyl [1,1'-biphenyl]-3-amine; (4'-methylbiphenyl-3-yl)amine; 4'-Methyl-[1,1'-biphenyl]-3-amine

Database IDs

• CAS Number: 400751-16-8
• MDL Number: MFCD03424665
• PubChem SID: 162078388
• PubChem CID: 1262154

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2750854
• LogD (pH = 7.4): 3.304577
• Log P: 3.3049667
• Molar Refractivity: 60.9358 cm^3
• Polarizability: 24.358835 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%