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

• ChemBase ID: 175597
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: c1ccccc1CC(C)NCC#C
• Canonical SMILES: CC(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
• InChIKey: UUFAJPMQSFXDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(^2H₅)phenylpropan-2-yl](prop-2-yn-1-yl)amine
• IUPAC Traditional name: [1-(^2H₅)phenylpropan-2-yl](prop-2-yn-1-yl)amine
• Synonyms: α-Methyl-N-2-propynylbenzeneethanamine-d5; α-Methyl-N-2-propynylphenethylamine-d5; Methyl Prop-2-ynyl-2-phenylethylamine-d5; Propargylamphetamine-d5; Propargylanara-d5; N-Desmethyl Selegline-d5; Nordeprenyl-d5

Database IDs

• PubChem SID: 164231507
• PubChem CID: 46782580

CALCULATED PROPERTIES

• 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
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.60767007
• LogD (pH = 7.4): 0.8039187
• Log P: 2.4649138

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light-Yellow Oil

DETAILS

Toronto Research Chemicals - N668002

A labelled metabolite of Deprenyl.

REFERENCES

• Yoshida, T., et al.: Xenobiotica, 17, 957 (1987)
• Meeker, J., et al.: J. Anal. Toxicol., 14, 330 (1987)
• Heinonen, E., et al.: Clin. Pharm. Ther., 56, 742 (1987)
• Szoko, E., et al.: Int. J. Pharm. Adv., 1, 320 (1987)