(3,4-dimethylphenyl)(phenyl)methanamine hydrochloride

• ChemBase ID: 254641
• Molecular Formular: C15H18ClN
• Molecular Mass: 247.76312
• Monoisotopic Mass: 247.11277726
• SMILES: c1(cc(c(cc1)C)C)C(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1ccc(c(c1)C)C)c1ccccc1.Cl
• InChI: InChI=1S/C15H17N.ClH/c1-11-8-9-14(10-12(11)2)15(16)13-6-4-3-5-7-13;/h3-10,15H,16H2,1-2H3;1H
• InChIKey: RUZORKOZIOUEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912725
• PubChem SID: 164310551
• PubChem CID: 45791366

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

• Hydrophobicity(logP): 3.39

Product Information

• Purity: 95%