(2H3)methyl(1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine

• ChemBase ID: 166096
• Molecular Formular: C13H17N
• Molecular Mass: 187.28078
• Monoisotopic Mass: 187.13609955
• SMILES: c1cccc(c1)CC(C)N(CC#C)C
• Canonical SMILES: CC(N(CC#C)C)Cc1ccccc1
• InChI: InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
• InChIKey: MEZLKOACVSPNER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl(1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine
• IUPAC Traditional name: (^2H₃)methyl(1-phenylpropan-2-yl)prop-2-yn-1-ylamine
• Synonyms: N-(Methyl-d3),α-methyl-N-2-propyn-1-yl-benzeneethanamine; N-(Methyl-d3),α-methyl-N-2-propynylphenethylamine; dl-Deprenyl-d3; Selegiline-d3; rac Deprenyl-d3

Database IDs

• CAS Number: 1189731-50-7
• PubChem SID: 162260229
• PubChem CID: 45038846

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.15821154
• LogD (pH = 7.4): 1.5548966
• Log P: 2.847962
• Molar Refractivity: 61.3547 cm^3
• Polarizability: 23.641756 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow to Light Brown Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D288640

Monoamine oxidase-B inhibitor related structurally to Pargyline. Used to alleviate the symptonms of Parkinsons disease.

REFERENCES

• Magyar, K., et al.: Acta Physiol. Acad. Sci. Hung., 32, 377 (1967)
• Heinonen, E.H., et al.: Acta Neurol. Scand., 84, 44 (1967)
• Schneider, L.S., et al.: Am. J. Psychiatry, 150, 321 (1967)