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

• ChemBase ID: 281269
• Molecular Formular: C11H21NO
• Molecular Mass: 183.29054
• Monoisotopic Mass: 183.1623143
• SMILES: N1(CC2C(C(C1)CCC2)O)CCC
• Canonical SMILES: CCCN1CC2CCCC(C1)C2O
• InChI: InChI=1S/C11H21NO/c1-2-6-12-7-9-4-3-5-10(8-12)11(9)13/h9-11,13H,2-8H2,1H3
• InChIKey: GGFHVKMZUJQJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13806439
• PubChem SID: 180666800
• PubChem CID: 43810984

CALCULATED PROPERTIES

• Acid pKa: 14.615778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1396801
• LogD (pH = 7.4): -1.2943069
• Log P: 1.3270493
• Molar Refractivity: 54.6166 cm^3
• Polarizability: 21.68083 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.377

Product Information

• Purity: 95%