2-(4-methylphenyl)-2-phenylethan-1-amine hydrochloride

• ChemBase ID: 76217
• Molecular Formular: C15H18ClN
• Molecular Mass: 247.76312
• Monoisotopic Mass: 247.11277726
• SMILES: NCC(c1ccc(cc1)C)c1ccccc1.Cl
• Canonical SMILES: NCC(c1ccccc1)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C15H17N.ClH/c1-12-7-9-14(10-8-12)15(11-16)13-5-3-2-4-6-13;/h2-10,15H,11,16H2,1H3;1H
• InChIKey: ZOULOMMJVBLJAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-2-phenylethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-methylphenyl)-2-phenylethanamine hydrochloride
• Synonyms: 2-(4-methylphenyl)-2-phenylethylamine hydrochloride

Database IDs

• CAS Number: 6582-22-5
• MDL Number: MFCD02089464
• PubChem SID: 162041125
• PubChem CID: 17749837

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.39343974
• LogD (pH = 7.4): 1.1456559
• Log P: 3.3998737
• Molar Refractivity: 68.8942 cm^3
• Polarizability: 26.925415 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true