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

• ChemBase ID: 281265
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: N1(CC2C(C(C1)CCC2)O)CC
• Canonical SMILES: CCN1CC2CCCC(C1)C2O
• InChI: InChI=1S/C10H19NO/c1-2-11-6-8-4-3-5-9(7-11)10(8)12/h8-10,12H,2-7H2,1H3
• InChIKey: BFUVNMPNGYAADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13806434
• PubChem SID: 180666796
• PubChem CID: 43810979

CALCULATED PROPERTIES

• Acid pKa: 14.615767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.632808
• LogD (pH = 7.4): -1.564123
• Log P: 0.80452687
• Molar Refractivity: 50.0926 cm^3
• Polarizability: 19.837076 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.848

Product Information

• Purity: 95%