[(2-chlorophenyl)methyl](1-phenylpropan-2-yl)amine hydrochloride

• ChemBase ID: 164854
• Molecular Formular: C16H19Cl2N
• Molecular Mass: 296.23476
• Monoisotopic Mass: 295.08945497
• SMILES: c1cccc(c1Cl)CNC(Cc1ccccc1)C.Cl
• Canonical SMILES: CC(Cc1ccccc1)NCc1ccccc1Cl.Cl
• InChI: InChI=1S/C16H18ClN.ClH/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17;/h2-10,13,18H,11-12H2,1H3;1H
• InChIKey: ASTCUURTJCZRSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl](1-phenylpropan-2-yl)amine hydrochloride
• IUPAC Traditional name: clobenzorex hydrochloride
• Synonyms: N-[(2-Chlorophenyl)methyl]-α-methylbenzeneethanamine Hydrochloride; N-(o-Chlorobenzyl)-α-methylphenethylamine Hydrochloride; rac Clobenzorex Hydrochloride

Database IDs

• CAS Number: 1048649-80-4
• PubChem SID: 162258988
• PubChem CID: 160796

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.461954
• LogD (pH = 7.4): 2.8058062
• Log P: 4.5653486
• Molar Refractivity: 77.8972 cm^3
• Polarizability: 30.636065 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C583000

Anorexic.

REFERENCES

• Thomasset, M., et al.: Experienta, 26, 692 (1970)
• Glasson, B., et al.: Arzneim.-Forsch., 21, 1985 (1970)