(2H3)methyl[(2S)-1-phenylpropan-2-yl](prop-2-yn-1-yl)amine hydrochloride

• ChemBase ID: 166085
• Molecular Formular: C13H18ClN
• Molecular Mass: 223.74172
• Monoisotopic Mass: 223.11277726
• SMILES: c1cccc(c1)C[C@@H](N(CC#C)C)C.Cl
• Canonical SMILES: C[C@H](N(CC#C)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m0./s1
• InChIKey: IYETZZCWLLUHIJ-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl[(2S)-1-phenylpropan-2-yl](prop-2-yn-1-yl)amine hydrochloride
• IUPAC Traditional name: (^2H₃)methyl[(2S)-1-phenylpropan-2-yl]prop-2-yn-1-ylamine hydrochloride
• Synonyms: (αS)-N,α-Dimethyl-N-2-propyn-1-ylbenzeneethanamine-d3 Hydrochloride; D-(+)-N,α-Dimethyl-N-2-propynylphenethylamine-d3 Hydrochloride; (+)-Deprenil-d3 Hydrochloride; (+)-Deprenyl-d3 Hydrochloride; S-Deprenyl-d3 Hydrochloride; S-(+)-Deprenyl-d3 Hydrochloride

Database IDs

• PubChem SID: 162260218
• PubChem CID: 71315553

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

DETAILS

Toronto Research Chemicals - D288597

Labelled S-(+)-Deprenyl (D288595). S-(+)-Deprenyl is the S-enantiomer of Deprenyl. R-(-)-Deprenyl (D288641) is in pharmaceutical formulations.

REFERENCES

• Fukui, K., et al.: Science, 218, 747 (1982)
• Tekes, K., et al.: Pol. J. Pharmacol. Pharm., 40, 653 (1982)
• Tarjanyi, Z., et al.: J. Pharm. Biomed. Anal., 17, 725 (1982)
• Kim, E., et al.: J. Anal. Toxicol., 24, 238 (1982)