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

• ChemBase ID: 261600
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: N1(C2CC(CC1CCC2)O)Cc1ccccc1
• Canonical SMILES: OC1CC2CCCC(C1)N2Cc1ccccc1
• InChI: InChI=1S/C15H21NO/c17-15-9-13-7-4-8-14(10-15)16(13)11-12-5-2-1-3-6-12/h1-3,5-6,13-15,17H,4,7-11H2
• InChIKey: DNAGSRDCXSVFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802290
• PubChem SID: 164317510
• PubChem CID: 14403178

CALCULATED PROPERTIES

• Acid pKa: 15.160745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1560497
• LogD (pH = 7.4): 0.20109749
• Log P: 2.2026024
• Molar Refractivity: 69.8074 cm^3
• Polarizability: 27.608795 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 1.955

Product Information

• Purity: 95%