5-(4-methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane

• ChemBase ID: 179482
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: C12(CCCCC1)OCN(CC2c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C1CN(C)COC21CCCCC2
• InChI: InChI=1S/C17H25NO2/c1-18-12-16(14-6-8-15(19-2)9-7-14)17(20-13-18)10-4-3-5-11-17/h6-9,16H,3-5,10-13H2,1-2H3
• InChIKey: LAMCFGHHGFIVSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane
• IUPAC Traditional name: 5-(4-methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane
• Synonyms: 5-(4-Methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane; (+/-)-5-(4-Methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane; Venlafaxine Cyclic Impurity H; Venlafaxine Cyclic Impurity

Database IDs

• CAS Number: 93413-70-8
• PubChem SID: 164235392
• PubChem CID: 2817659

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1411798
• LogD (pH = 7.4): 3.2489614
• Log P: 3.3202252
• Molar Refractivity: 80.6159 cm^3
• Polarizability: 31.946814 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - V120015

A Venlafaxine impurity