benzyl(1-phenylethyl)amine hydrochloride

• ChemBase ID: 55185
• Molecular Formular: C15H18ClN
• Molecular Mass: 247.76312
• Monoisotopic Mass: 247.11277726
• SMILES: c1ccc(cc1)CNC(C)c1ccccc1.Cl
• Canonical SMILES: CC(c1ccccc1)NCc1ccccc1.Cl
• InChI: InChI=1S/C15H17N.ClH/c1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14;/h2-11,13,16H,12H2,1H3;1H
• InChIKey: TYJQMFZZCANDIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(1-phenylethyl)amine hydrochloride
• IUPAC Traditional name: benzyl(1-phenylethyl)amine hydrochloride
• Synonyms: N-Benzyl-1-phenylethanamine hydrochloride

Database IDs

• CAS Number: 38235-77-7
• MDL Number: MFCD06661907
• PubChem SID: 162059948
• PubChem CID: 12306331

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.55898386
• LogD (pH = 7.4): 1.8762265
• Log P: 3.6726427
• Molar Refractivity: 68.3374 cm^3
• Polarizability: 27.088657 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