N-(2H3)methyl-N-methyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine oxide

• ChemBase ID: 175934
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: c1ccccc1C(OCC[N+]([O-])(C)C)c1c(cccc1)C
• Canonical SMILES: Cc1ccccc1C(c1ccccc1)OCC[N+](C)(C)[O-]
• InChI: InChI=1S/C18H23NO2/c1-15-9-7-8-12-17(15)18(16-10-5-4-6-11-16)21-14-13-19(2,3)20/h4-12,18H,13-14H2,1-3H3
• InChIKey: XMSSICJSZNPVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(^2H₃)methyl-N-methyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine oxide
• IUPAC Traditional name: N-(^2H₃)methyl-N-methyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine oxide
• Synonyms: N,N-(Dimethyl-d3)-2-[(2-methylphenyl)phenylmethoxy]ethanamine N-Oxide; N,N-(Dimethyl-d3)-2-[(o-methyl-α-phenylbenzyl)oxy]ethylamine N-Oxide; Orphenadrine-d3 N-Oxide

Database IDs

• PubChem SID: 164231844
• PubChem CID: 71751343

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0404866
• LogD (pH = 7.4): 3.0409477
• Log P: 3.0409534
• Molar Refractivity: 87.0131 cm^3
• Polarizability: 33.24661 Å^3
• Polar Surface Area: 36.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O695312

A labelled metabolite of Orphenadrine (O695300).

REFERENCES

• Bast, A., et al.: Biochem. Pharmacol., 31, 2745 (1982)
• Den Besten, W., et al.: Arzneim.-Forsch., 20, 538 (1982)