3-methyl-9-propyl-9-azabicyclo[3.3.1]nonan-3-ol

• ChemBase ID: 281618
• Molecular Formular: C12H23NO
• Molecular Mass: 197.31712
• Monoisotopic Mass: 197.17796436
• SMILES: N1(C2CC(CC1CCC2)(O)C)CCC
• Canonical SMILES: CCCN1C2CCCC1CC(C2)(C)O
• InChI: InChI=1S/C12H23NO/c1-3-7-13-10-5-4-6-11(13)9-12(2,14)8-10/h10-11,14H,3-9H2,1-2H3
• InChIKey: XFUJWSLJRYSKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-9-propyl-9-azabicyclo[3.3.1]nonan-3-ol
• IUPAC Traditional name: 3-methyl-9-propyl-9-azabicyclo[3.3.1]nonan-3-ol
• Synonyms: 3-methyl-9-propyl-9-azabicyclo[3.3.1]nonan-3-ol

Database IDs

• MDL Number: MFCD13196430
• PubChem SID: 180667149
• PubChem CID: 45792731

CALCULATED PROPERTIES

• Acid pKa: 14.959939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8332987
• LogD (pH = 7.4): -1.0384281
• Log P: 1.6380364
• Molar Refractivity: 59.1056 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): 1.744

Product Information

• Purity: 95%