3-benzyl-9,9-dimethoxy-3-azabicyclo[3.3.1]nonane

• ChemBase ID: 280335
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: C1(C2CN(CC1CCC2)Cc1ccccc1)(OC)OC
• Canonical SMILES: COC1(OC)C2CCCC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C17H25NO2/c1-19-17(20-2)15-9-6-10-16(17)13-18(12-15)11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13H2,1-2H3
• InChIKey: UQUYBDDFLUHQSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-9,9-dimethoxy-3-azabicyclo[3.3.1]nonane
• IUPAC Traditional name: 3-benzyl-9,9-dimethoxy-3-azabicyclo[3.3.1]nonane
• Synonyms: 3-benzyl-9,9-dimethoxy-3-azabicyclo[3.3.1]nonane

Database IDs

• MDL Number: MFCD13806400
• PubChem SID: 180665866
• PubChem CID: 43810848

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.67741966
• LogD (pH = 7.4): 2.44114
• Log P: 3.4791045
• Molar Refractivity: 80.5127 cm^3
• Polarizability: 32.04301 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.465

Product Information

• Purity: 95%