(3,4-dimethylphenyl)(phenyl)methanamine

• ChemBase ID: 238688
• Molecular Formular: C15H17N
• Molecular Mass: 211.30218
• Monoisotopic Mass: 211.13609955
• SMILES: c1(cc(c(cc1)C)C)C(c1ccccc1)N
• Canonical SMILES: NC(c1ccc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C15H17N/c1-11-8-9-14(10-12(11)2)15(16)13-6-4-3-5-7-13/h3-10,15H,16H2,1-2H3
• InChIKey: SHTRAWTWCSATJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dimethylphenyl)(phenyl)methanamine
• IUPAC Traditional name: (3,4-dimethylphenyl)(phenyl)methanamine
• Synonyms: (3,4-dimethylphenyl)(phenyl)methylamine

Database IDs

• MDL Number: MFCD06353542
• PubChem SID: 164294598
• PubChem CID: 3593925

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9756457
• LogD (pH = 7.4): 2.1969466
• Log P: 3.9100971
• Molar Refractivity: 68.8966 cm^3
• Polarizability: 26.920876 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 3.39

Product Information

• Purity: 95%