[(4-methylphenyl)methyl](1-phenylethyl)amine hydrochloride

• ChemBase ID: 21805
• Molecular Formular: C16H20ClN
• Molecular Mass: 261.7897
• Monoisotopic Mass: 261.12842733
• SMILES: N(C(c1ccccc1)C)Cc1ccc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)CNC(c1ccccc1)C.Cl
• InChI: InChI=1S/C16H19N.ClH/c1-13-8-10-15(11-9-13)12-17-14(2)16-6-4-3-5-7-16;/h3-11,14,17H,12H2,1-2H3;1H
• InChIKey: RTGWEWZOEKWPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methylphenyl)methyl](1-phenylethyl)amine hydrochloride
• IUPAC Traditional name: [(4-methylphenyl)methyl](1-phenylethyl)amine hydrochloride
• Synonyms: N-(4-Methylbenzyl)-1-phenyl-1-ethanaminehydrochloride

Database IDs

• MDL Number: MFCD03930964
• PubChem SID: 160985112
• PubChem CID: 15945718

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0620437
• LogD (pH = 7.4): 2.3498318
• Log P: 4.1860642
• Molar Refractivity: 73.3786 cm^3
• Polarizability: 28.852446 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false