methylbis(2-phenylethyl)amine hydrochloride

• ChemBase ID: 165733
• 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-phenylethyl)amine hydrochloride
• IUPAC Traditional name: methylbis(2-phenylethyl)amine hydrochloride
• Synonyms: N-Methyl-N-(2-phenylethyl)benzeneethanamine Hydrochloride; N-Methyl-N,N-diphenethylamine Hydrochloride; N-Methyl-β,β-diphenyldiethylamine Hydrochloride; Spasman; Demelverine Hydrochloride

Database IDs

• CAS Number: 18719-09-0
• PubChem SID: 162259866
• PubChem CID: 12598088

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7851766
• LogD (pH = 7.4): 1.887089
• Log P: 4.2164383
• Molar Refractivity: 78.7233 cm^3
• Polarizability: 30.623491 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D230765

An antispasmodic agent.

REFERENCES

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