9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonan-3-ol

• ChemBase ID: 281562
• Molecular Formular: C12H21NO
• Molecular Mass: 195.30124
• Monoisotopic Mass: 195.1623143
• SMILES: N1(C2CC(CC1CCC2)O)CC1CC1
• Canonical SMILES: OC1CC2CCCC(C1)N2CC1CC1
• InChI: InChI=1S/C12H21NO/c14-12-6-10-2-1-3-11(7-12)13(10)8-9-4-5-9/h9-12,14H,1-8H2
• InChIKey: KMTGNYGRKHLSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonan-3-ol
• IUPAC Traditional name: 9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonan-3-ol
• Synonyms: 9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonan-3-ol

Database IDs

• MDL Number: MFCD13196371
• PubChem SID: 180667093
• PubChem CID: 45792681

CALCULATED PROPERTIES

• Acid pKa: 15.160787
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.214843
• LogD (pH = 7.4): -1.446747
• Log P: 1.2587066
• Molar Refractivity: 57.1368 cm^3
• Polarizability: 22.79212 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.97

Product Information

• Purity: 95%