benzyl[1-phenyl(2H6)propan-2-yl]amine hydrochloride

• ChemBase ID: 175575
• Molecular Formular: C16H20ClN
• Molecular Mass: 261.7897
• Monoisotopic Mass: 261.12842733
• SMILES: c1cccc(c1)CC(NCc1ccccc1)C.Cl
• Canonical SMILES: CC(Cc1ccccc1)NCc1ccccc1.Cl
• InChI: InChI=1S/C16H19N.ClH/c1-14(12-15-8-4-2-5-9-15)17-13-16-10-6-3-7-11-16;/h2-11,14,17H,12-13H2,1H3;1H
• InChIKey: VRMZVDMDDHHROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[1-phenyl(^2H₆)propan-2-yl]amine hydrochloride
• IUPAC Traditional name: benzyl[1-phenyl(^2H₆)propan-2-yl]amine hydrochloride
• Synonyms: α-Μethyl-N-(phenylmethyl)benzeneethanamine-d6 Hydrochloride; N-Βenzyl-α-methylphenethylamine-d6 Ηydrochloride; Nor Benzphetamine-d6 Hydrochloride

Database IDs

• CAS Number: 1246815-75-7
• PubChem SID: 164231485
• PubChem CID: 71751167

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.74444073
• LogD (pH = 7.4): 1.477034
• Log P: 3.961304
• Molar Refractivity: 73.0924 cm^3
• Polarizability: 28.939907 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N661102

A labelled metabolite of Benzphetamine (BMA).

REFERENCES

• Buening, M.K., et al.: Drug Metab. Dispos., 4, 556 (1976)
• Gumbrecht, J.R., et al.: Xenobiotica, 9, 547 (1976)
• Tao, W., et al.: Anal. Chem., 73, 1692 (1976)