methylbis[2-(2H5)phenylethyl]amine hydrochloride

• ChemBase ID: 165734
• Molecular Formular: C17H22ClN
• Molecular Mass: 275.81628
• Monoisotopic Mass: 275.14407739
• SMILES: c1(CCN(CCc2ccccc2)C)ccccc1.Cl
• Canonical SMILES: CN(CCc1ccccc1)CCc1ccccc1.Cl
• InChI: InChI=1S/C17H21N.ClH/c1-18(14-12-16-8-4-2-5-9-16)15-13-17-10-6-3-7-11-17;/h2-11H,12-15H2,1H3;1H
• InChIKey: WCOQXFHZJHKAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methylbis[2-(^2H₅)phenylethyl]amine hydrochloride
• IUPAC Traditional name: methylbis[2-(^2H₅)phenylethyl]amine hydrochloride
• Synonyms: N-Methyl-N-(2-phenylethyl)benzeneethanamine-d10 Hydrochloride; N-Methyl-N,N-(diphenethyl-d10)amine Hydrochloride; N-Methyl-β,β-(diphenyl-d10)diethylamine Hydrochloride; Spasman-d10; Demelverine-d10 Hydrochloride

Database IDs

• PubChem SID: 162259867
• PubChem CID: 71315367

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.887089
• Log P: 4.2164383
• Molar Refractivity: 78.7233 cm^3
• Polarizability: 30.667957 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7851766

DETAILS

Toronto Research Chemicals - D230767

Labelled Demelverine (D230765). An antispasmodic agent.

REFERENCES

• Katznelson, H., et al.: J. Bacteriol., 59, 471 (1950)
• Papke, E., et al.: Pharmazie, 23, 148 (1950)