[2-(4-methoxyphenyl)ethyl]bis(2H3)methylamine

• ChemBase ID: 166084
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1cc(ccc1CCN(C)C)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C)C
• InChI: InChI=1S/C11H17NO/c1-12(2)9-8-10-4-6-11(13-3)7-5-10/h4-7H,8-9H2,1-3H3
• InChIKey: BGSZBHCYLIHECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenyl)ethyl]bis(^2H₃)methylamine
• IUPAC Traditional name: [2-(4-methoxyphenyl)ethyl]bis(^2H₃)methylamine
• Synonyms: 4-Methoxy-N,N-(dimethyl-d6)benzeneethanamine; p-Methoxy-N,N-(dimethyl-d6)phenethylamine; N,N-(Dimethyl-d6)-2-(p-anisyl)ethylamine; N,N-(Dimethyl-d6)-4-methoxyphenethylamine; Des(1-cyclohexanol) Venlafaxine-d6

Database IDs

• CAS Number: 1330046-00-8
• PubChem SID: 162260217
• PubChem CID: 71315552

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2581564
• LogD (pH = 7.4): 0.208168
• Log P: 2.0456326
• Molar Refractivity: 55.8189 cm^3
• Polarizability: 21.681707 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D288592

Labelled Venlafaxine (V119995) impurity.

REFERENCES

• Basappa., et al.: Bioorg. Med. Chem. Lett., 14, 3279 ( 2004),