[3-(2-methylpropyl)piperidin-3-yl]methanol

• ChemBase ID: 57192
• Molecular Formular: C10H21NO
• Molecular Mass: 171.27984
• Monoisotopic Mass: 171.1623143
• SMILES: C1CNCC(C1)(CC(C)C)CO
• Canonical SMILES: OCC1(CCCNC1)CC(C)C
• InChI: InChI=1S/C10H21NO/c1-9(2)6-10(8-12)4-3-5-11-7-10/h9,11-12H,3-8H2,1-2H3
• InChIKey: IJCZQIJVTYCOKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methylpropyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(2-methylpropyl)piperidin-3-yl]methanol
• Synonyms: (3-Isobutylpiperidin-3-yl)methanol

Database IDs

• CAS Number: 915922-54-2
• MDL Number: MFCD08691611
• PubChem SID: 162061955
• PubChem CID: 44827705

CALCULATED PROPERTIES

• Acid pKa: 15.071278
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9157597
• LogD (pH = 7.4): -1.1172782
• Log P: 1.2958466
• Molar Refractivity: 51.2304 cm^3
• Polarizability: 20.570166 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false