3-(4-chlorophenyl)-N,N-bis(2H3)methyl-3-(pyridin-2-yl)propanamine oxide

• ChemBase ID: 164700
• Molecular Formular: C16H19ClN2O
• Molecular Mass: 290.78786
• Monoisotopic Mass: 290.11859092
• SMILES: n1ccccc1C(c1ccc(cc1)Cl)CC[N+]([O-])(C)C
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccn1)CC[N+](C)(C)[O-]
• InChI: InChI=1S/C16H19ClN2O/c1-19(2,20)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
• InChIKey: NMEICKDXQPVPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-N,N-bis(^2H₃)methyl-3-(pyridin-2-yl)propanamine oxide
• IUPAC Traditional name: 3-(4-chlorophenyl)-N,N-bis(^2H₃)methyl-3-(pyridin-2-yl)propanamine oxide
• Synonyms: γ-(4-Chlorophenyl)-N,N-(dimethyl-d6)-2-pyridinepropanamine N-Oxide; Chlorpheniramine-d6 N-Oxide

Database IDs

• PubChem SID: 162258835
• PubChem CID: 71314832

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4409492
• LogD (pH = 7.4): 2.4603229
• Log P: 2.4605758
• Molar Refractivity: 82.8952 cm^3
• Polarizability: 31.743332 Å^3
• Polar Surface Area: 39.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C424312

Major labelled metabolite of Chlorpheniramine (C424300).

REFERENCES

• Cashman, J., et al.: J. Chromatogr. Biomed App., 532, 405 (1990)
• Kasuya, F., et al.: Xenobiotica, 21, 97 (1990)
• Fried, K., et al.: J. Pharm. Biomed. Anal., 27, 479 (1990)