3-phenyl-8-propyl-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 281634
• Molecular Formular: C16H23NO
• Molecular Mass: 245.35992
• Monoisotopic Mass: 245.17796436
• SMILES: N1(C2CC(CC1CC2)(c1ccccc1)O)CCC
• Canonical SMILES: CCCN1C2CCC1CC(C2)(O)c1ccccc1
• InChI: InChI=1S/C16H23NO/c1-2-10-17-14-8-9-15(17)12-16(18,11-14)13-6-4-3-5-7-13/h3-7,14-15,18H,2,8-12H2,1H3
• InChIKey: WXRQVDPZZFTAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-8-propyl-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: 3-phenyl-8-propyl-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: 3-phenyl-8-propyl-8-azabicyclo[3.2.1]octan-3-ol

Database IDs

• MDL Number: MFCD13196445
• PubChem SID: 180667165
• PubChem CID: 23383563

CALCULATED PROPERTIES

• Acid pKa: 13.980696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.87052095
• LogD (pH = 7.4): 0.2293346
• Log P: 2.561133
• Molar Refractivity: 74.3686 cm^3
• Polarizability: 29.451906 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.524

Product Information

• Purity: 95%