3-propyl-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 281260
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: C12C(C(CN(C1)CCC)CC2)O
• Canonical SMILES: CCCN1CC2CCC(C1)C2O
• InChI: InChI=1S/C10H19NO/c1-2-5-11-6-8-3-4-9(7-11)10(8)12/h8-10,12H,2-7H2,1H3
• InChIKey: CYCQSJNMNUERLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: 3-propyl-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: 3-propyl-3-azabicyclo[3.2.1]octan-8-ol

Database IDs

• MDL Number: MFCD13806426
• PubChem SID: 180666791
• PubChem CID: 43810971

CALCULATED PROPERTIES

• Acid pKa: 14.615738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5700254
• LogD (pH = 7.4): -1.6003616
• Log P: 0.8824806
• Molar Refractivity: 50.0156 cm^3
• Polarizability: 19.837076 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.818

Product Information

• Purity: 95%