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

• ChemBase ID: 281597
• Molecular Formular: C12H23NO
• Molecular Mass: 197.31712
• Monoisotopic Mass: 197.17796436
• SMILES: N1(C2CC(CC1CCC2)CO)C(C)C
• Canonical SMILES: OCC1CC2CCCC(C1)N2C(C)C
• InChI: InChI=1S/C12H23NO/c1-9(2)13-11-4-3-5-12(13)7-10(6-11)8-14/h9-12,14H,3-8H2,1-2H3
• InChIKey: UDXYDGOWXCGIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196409
• PubChem SID: 180667128
• PubChem CID: 45792711

CALCULATED PROPERTIES

• Acid pKa: 15.4661875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7629395
• LogD (pH = 7.4): -1.0140917
• Log P: 1.712113
• Molar Refractivity: 59.1802 cm^3
• Polarizability: 23.525063 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.624

Product Information

• Purity: 95%