3-benzyl-3-azabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 255776
• Molecular Formular: C15H19NO
• Molecular Mass: 229.31746
• Monoisotopic Mass: 229.14666423
• SMILES: N1(CC2C(=O)C(C1)CCC2)Cc1ccccc1
• Canonical SMILES: O=C1C2CCCC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H19NO/c17-15-13-7-4-8-14(15)11-16(10-13)9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2
• InChIKey: TWCUMUDCNSLOTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: 3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
• Synonyms: 3-benzyl-3-azabicyclo[3.3.1]nonan-9-one

Database IDs

• MDL Number: MFCD10666933
• PubChem SID: 164311686
• PubChem CID: 15639123

CALCULATED PROPERTIES

• Acid pKa: 18.700533
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0143944
• LogD (pH = 7.4): 2.6338449
• Log P: 2.9644213
• Molar Refractivity: 69.0239 cm^3
• Polarizability: 27.058523 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.699

Product Information

• Purity: 95%