3-phenyl-9-(propan-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol

• ChemBase ID: 281627
• Molecular Formular: C17H25NO
• Molecular Mass: 259.3865
• Monoisotopic Mass: 259.19361443
• SMILES: N1(C2CC(CC1CCC2)(c1ccccc1)O)C(C)C
• Canonical SMILES: CC(N1C2CCCC1CC(C2)(O)c1ccccc1)C
• InChI: InChI=1S/C17H25NO/c1-13(2)18-15-9-6-10-16(18)12-17(19,11-15)14-7-4-3-5-8-14/h3-5,7-8,13,15-16,19H,6,9-12H2,1-2H3
• InChIKey: IMLVPGAUWCQLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-9-(propan-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol
• IUPAC Traditional name: 9-isopropyl-3-phenyl-9-azabicyclo[3.3.1]nonan-3-ol
• Synonyms: 3-phenyl-9-(propan-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol

Database IDs

• MDL Number: MFCD13196439
• PubChem SID: 180667158
• PubChem CID: 45792738

CALCULATED PROPERTIES

• Acid pKa: 13.980652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50470054
• LogD (pH = 7.4): 0.71522486
• Log P: 2.899754
• Molar Refractivity: 78.8644 cm^3
• Polarizability: 31.297918 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.863

Product Information

• Purity: 95%