[2-(3,4-dimethylphenyl)phenyl]methanamine

• ChemBase ID: 19473
• Molecular Formular: C15H17N
• Molecular Mass: 211.30218
• Monoisotopic Mass: 211.13609955
• SMILES: c1(c2c(CN)cccc2)cc(c(cc1)C)C
• Canonical SMILES: NCc1ccccc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C15H17N/c1-11-7-8-13(9-12(11)2)15-6-4-3-5-14(15)10-16/h3-9H,10,16H2,1-2H3
• InChIKey: RDHVFVQWKBTWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dimethylphenyl)phenyl]methanamine
• IUPAC Traditional name: [2-(3,4-dimethylphenyl)phenyl]methanamine
• Synonyms: (3',4'-Dimethyl[1,1'-biphenyl]-2-yl)methanamine

Database IDs

• MDL Number: MFCD08687614
• PubChem SID: 160982780
• PubChem CID: 19105327

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7701553
• LogD (pH = 7.4): 1.5652908
• Log P: 3.7730825
• Molar Refractivity: 69.75 cm^3
• Polarizability: 28.382864 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false