[(2-chlorophenyl)methyl](1-phenylethyl)amine hydrochloride

• ChemBase ID: 21794
• Molecular Formular: C15H17Cl2N
• Molecular Mass: 282.20818
• Monoisotopic Mass: 281.07380491
• SMILES: c1(CNC(c2ccccc2)C)c(Cl)cccc1.Cl
• Canonical SMILES: CC(c1ccccc1)NCc1ccccc1Cl.Cl
• InChI: InChI=1S/C15H16ClN.ClH/c1-12(13-7-3-2-4-8-13)17-11-14-9-5-6-10-15(14)16;/h2-10,12,17H,11H2,1H3;1H
• InChIKey: XEAZSCRONGBNTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl](1-phenylethyl)amine hydrochloride
• IUPAC Traditional name: [(2-chlorophenyl)methyl](1-phenylethyl)amine hydrochloride
• Synonyms: N-(2-Chlorobenzyl)-1-phenyl-1-ethanaminehydrochloride

Database IDs

• MDL Number: MFCD03930942
• PubChem SID: 160985101
• PubChem CID: 16641245

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5265884
• LogD (pH = 7.4): 3.2213027
• Log P: 4.2766876
• Molar Refractivity: 73.1422 cm^3
• Polarizability: 28.866526 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