[(2R)-1-(2H5)phenylpropan-2-yl](prop-2-yn-1-yl)amine

• ChemBase ID: 165755
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: c1cccc(c1)C[C@H](NCC#C)C
• Canonical SMILES: C[C@H](Cc1ccccc1)NCC#C
• InChI: InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3/t11-/m1/s1
• InChIKey: UUFAJPMQSFXDFR-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-1-(^2H₅)phenylpropan-2-yl](prop-2-yn-1-yl)amine
• IUPAC Traditional name: [(2R)-1-(^2H₅)phenylpropan-2-yl](prop-2-yn-1-yl)amine
• Synonyms: (αR)-α-Methyl-N-2-propyn-1-yl-(benzene-d5)ethanamine; (-)-Desmethylselegiline-d5; (-)-N-Desmethylselegiline-d5; Desmethylselegiline-d5; L-Desmethyldeprenyl-d5; L-Nordeprenyl-d5; N-Desmethylselegiline-d5; Norselegiline-d5; R-(-)-N-Demethyl Deprenyl-d5

Database IDs

• PubChem SID: 162259888
• PubChem CID: 45359109

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.60767007
• LogD (pH = 7.4): 0.8039187
• Log P: 2.4649138
• Molar Refractivity: 56.06 cm^3
• Polarizability: 21.81681 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D230922

A labelled metabolite of Deprenyl (D288641) (Selegiline).

REFERENCES

• Dyck, L., et al.: Drug Metab. Dispos., 29, 1156 (2001)
• Damaj, M., et al.: J. Pharmacol. Exp. Ther., 320, 250 (2001)