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

• ChemBase ID: 257700
• Molecular Formular: C11H21NO
• Molecular Mass: 183.29054
• Monoisotopic Mass: 183.1623143
• SMILES: N1(CC2C(C(C1)CCC2)O)C(C)C
• Canonical SMILES: CC(N1CC2CCCC(C1)C2O)C
• InChI: InChI=1S/C11H21NO/c1-8(2)12-6-9-4-3-5-10(7-12)11(9)13/h8-11,13H,3-7H2,1-2H3
• InChIKey: KZWYGYLHQLJJAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13806378
• PubChem SID: 164313610
• PubChem CID: 43810717

CALCULATED PROPERTIES

• Acid pKa: 14.615748
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2459872
• LogD (pH = 7.4): -1.4043343
• Log P: 1.2211019
• Molar Refractivity: 54.5114 cm^3
• Polarizability: 21.68083 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.157

Product Information

• Purity: 95%