[9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanol

• ChemBase ID: 281600
• Molecular Formular: C13H23NO
• Molecular Mass: 209.32782
• Monoisotopic Mass: 209.17796436
• SMILES: N1(C2CC(CC1CCC2)CO)CC1CC1
• Canonical SMILES: OCC1CC2CCCC(C1)N2CC1CC1
• InChI: InChI=1S/C13H23NO/c15-9-11-6-12-2-1-3-13(7-11)14(12)8-10-4-5-10/h10-13,15H,1-9H2
• InChIKey: IAWCMDPGKZNLSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196412
• PubChem SID: 180667131
• PubChem CID: 45792714

CALCULATED PROPERTIES

• Acid pKa: 15.466188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7619874
• LogD (pH = 7.4): -1.1046578
• Log P: 1.7193073
• Molar Refractivity: 61.9548 cm^3
• Polarizability: 24.635843 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.589

Product Information

• Purity: 95%