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

• ChemBase ID: 281559
• Molecular Formular: C11H21NO
• Molecular Mass: 183.29054
• Monoisotopic Mass: 183.1623143
• SMILES: N1(C2CC(CC1CCC2)O)C(C)C
• Canonical SMILES: OC1CC2CCCC(C1)N2C(C)C
• InChI: InChI=1S/C11H21NO/c1-8(2)12-9-4-3-5-10(12)7-11(13)6-9/h8-11,13H,3-7H2,1-2H3
• InChIKey: FJHNQKJCZWGRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196368
• PubChem SID: 180667090
• PubChem CID: 45792678

CALCULATED PROPERTIES

• Acid pKa: 15.160754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2156901
• LogD (pH = 7.4): -1.375218
• Log P: 1.2515123
• Molar Refractivity: 54.3622 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

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.005

Product Information

• Purity: 95%