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

• ChemBase ID: 271448
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: N1(CC2C(C(C1)CCC2)O)Cc1ccccc1
• Canonical SMILES: OC1C2CCCC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H21NO/c17-15-13-7-4-8-14(15)11-16(10-13)9-12-5-2-1-3-6-12/h1-3,5-6,13-15,17H,4,7-11H2
• InChIKey: ACJRQBSQRDKBHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13806412
• PubChem SID: 164327358
• PubChem CID: 23159132

CALCULATED PROPERTIES

• Acid pKa: 14.6157255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2097105
• LogD (pH = 7.4): 0.08513404
• Log P: 2.172192
• Molar Refractivity: 69.9566 cm^3
• Polarizability: 27.608799 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 3.041

Product Information

• Purity: 95%