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

• ChemBase ID: 281617
• Molecular Formular: C12H23NO
• Molecular Mass: 197.31712
• Monoisotopic Mass: 197.17796436
• SMILES: N1(C2CC(CC1CCC2)(O)C)C(C)C
• Canonical SMILES: CC(N1C2CCCC1CC(C2)(C)O)C
• InChI: InChI=1S/C12H23NO/c1-9(2)13-10-5-4-6-11(13)8-12(3,14)7-10/h9-11,14H,4-8H2,1-3H3
• InChIKey: UQSIPZZJOCAWPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196429
• PubChem SID: 180667148
• PubChem CID: 21304869

CALCULATED PROPERTIES

• Acid pKa: 14.9599085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9400133
• LogD (pH = 7.4): -1.1542174
• Log P: 1.532089
• Molar Refractivity: 59.0004 cm^3
• Polarizability: 23.525063 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.524

Product Information

• Purity: 95%