3-(propan-2-yl)-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 281259
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: N1(CC2C(C(C1)CC2)O)C(C)C
• Canonical SMILES: CC(N1CC2CCC(C1)C2O)C
• InChI: InChI=1S/C10H19NO/c1-7(2)11-5-8-3-4-9(6-11)10(8)12/h7-10,12H,3-6H2,1-2H3
• InChIKey: ATWYZKIOJNYWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: 3-isopropyl-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: 3-isopropyl-3-azabicyclo[3.2.1]octan-8-ol

Database IDs

• MDL Number: MFCD13806423
• PubChem SID: 180666790
• PubChem CID: 43810969

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.7223686
• Log P: 0.77653325
• Molar Refractivity: 49.9104 cm^3
• Polarizability: 19.837076 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.615708
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6778386

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.598

Product Information

• Purity: 95%