N-(2H3)methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-ynamine oxide

• ChemBase ID: 166098
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: c1cccc(c1)C[C@H]([N+](CC#C)([O-])C)C
• Canonical SMILES: C[C@@H]([N+](CC#C)(C)[O-])Cc1ccccc1
• InChI: InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-,14?/m1/s1
• InChIKey: IVFPCTFUZXEDKP-PUODRLBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(^2H₃)methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-ynamine oxide
• IUPAC Traditional name: N-(^2H₃)methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-ynamine oxide
• Synonyms: (αR)-N-(Methyl-d3)-α-methyl-N-2-propynylbenzene N-Oxide; (αR)-N-(Methyl-d3)-α-methyl-N-2-propyn-1-yl-benzeneethanamine N-Oxide; R-(-)-Deprenyl-d3 N-Oxide

Database IDs

• PubChem SID: 162260231
• PubChem CID: 71315564

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7235855
• LogD (pH = 7.4): 1.7235867
• Log P: 1.7235867
• Molar Refractivity: 63.3996 cm^3
• Polarizability: 23.78722 Å^3
• Polar Surface Area: 26.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D288647

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)