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

• ChemBase ID: 281626
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: C1(CC2NC(C1)CCC2)(c1ccccc1)O
• Canonical SMILES: OC1(CC2CCCC(C1)N2)c1ccccc1
• InChI: InChI=1S/C14H19NO/c16-14(11-5-2-1-3-6-11)9-12-7-4-8-13(10-14)15-12/h1-3,5-6,12-13,15-16H,4,7-10H2
• InChIKey: XZHGLQVLVUJNKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196438
• PubChem SID: 180667157
• PubChem CID: 45792737

CALCULATED PROPERTIES

• Acid pKa: 13.981485
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4233475
• LogD (pH = 7.4): -0.29668784
• Log P: 1.7433232
• Molar Refractivity: 64.4023 cm^3
• Polarizability: 25.760302 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%