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

• ChemBase ID: 261180
• Molecular Formular: C15H19NO
• Molecular Mass: 229.31746
• Monoisotopic Mass: 229.14666423
• SMILES: N1(C2CC(=O)CC1CCC2)Cc1ccccc1
• Canonical SMILES: O=C1CC2CCCC(C1)N2Cc1ccccc1
• InChI: InChI=1S/C15H19NO/c17-15-9-13-7-4-8-14(10-15)16(13)11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2
• InChIKey: BVEFCNSLJKPSEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2291-58-9
• MDL Number: MFCD00144851
• PubChem SID: 164317090
• PubChem CID: 419531

CALCULATED PROPERTIES

• Acid pKa: 18.199623
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.06974939
• LogD (pH = 7.4): 1.6663535
• Log P: 2.8675063
• Molar Refractivity: 68.5585 cm^3
• Polarizability: 27.05852 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.699

Product Information

• Purity: 95%; 98%