3-{[1-phenyl(2H6)propan-2-yl]amino}propanenitrile hydrochloride

• ChemBase ID: 168927
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: c1cccc(c1)CC(NCCC#N)C.Cl
• Canonical SMILES: CC(Cc1ccccc1)NCCC#N.Cl
• InChI: InChI=1S/C12H16N2.ClH/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12;/h2-4,6-7,11,14H,5,9-10H2,1H3;1H
• InChIKey: ZBRZSJUFJUMKIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-phenyl(^2H₆)propan-2-yl]amino}propanenitrile hydrochloride
• IUPAC Traditional name: 3-{[1-phenyl(^2H₆)propan-2-yl]amino}propanenitrile hydrochloride
• Synonyms: 3-[(1-Methyl-2-phenylethyl)amino]propanenitrile-d6 Monohydrochloride; (±)-3-[(α-Methylphenethyl)amino]propionitrile-d6 Hydrochloride; (±)-N-2-Cyanoethylamphetamine-d6 Hydrochloride; 3-[(1-Methyl-2-phenyl)ethylamino]propionitrile-d6 Hydrochloride; Gacilin-d6; N-2-Cyanoethylamphetamine-d6 Hydrochloride; Perphoxene-d6; Solvolip-d6; Fenproporex-d6 Hydrochloride

Database IDs

• PubChem SID: 162263059
• PubChem CID: 71316739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31746393
• LogD (pH = 7.4): 1.4051526
• Log P: 2.0097759
• Molar Refractivity: 58.2431 cm^3
• Polarizability: 22.777632 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F249552

Labelled Fenproporex. Fenproporex is a stimulant drug of the amphetamine drug class. Fenproporex is used as an appetite suppressant in the treatment of obesity. Fenproporex produces Amphetamine (A634248) as a metabolite.

REFERENCES

• Tognoni, G. et al.: Eur. J. Pharmacol., 20, 125 (1972)
• Cody J.T.: Foresnic Sci. Rev., 5, 109 (1972)
• De Lorenzi, F. et al.: Arch. Marag. Patol. Clin., 25, 149 (1972)