[1-(2-methylpropyl)piperidin-3-yl]methanol

• ChemBase ID: 58100
• Molecular Formular: C10H21NO
• Molecular Mass: 171.27984
• Monoisotopic Mass: 171.1623143
• SMILES: C1CN(CC(C1)CO)CC(C)C
• Canonical SMILES: OCC1CCCN(C1)CC(C)C
• InChI: InChI=1S/C10H21NO/c1-9(2)6-11-5-3-4-10(7-11)8-12/h9-10,12H,3-8H2,1-2H3
• InChIKey: YHWDFDPQFYHWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methylpropyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2-methylpropyl)piperidin-3-yl]methanol
• Synonyms: (1-Isobutylpiperidin-3-yl)methanol

Database IDs

• CAS Number: 915924-08-2
• MDL Number: MFCD08691504
• PubChem SID: 162062863
• PubChem CID: 44827673

CALCULATED PROPERTIES

• Acid pKa: 15.431467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.219033
• LogD (pH = 7.4): -1.453107
• Log P: 1.2546897
• Molar Refractivity: 52.1758 cm^3
• Polarizability: 20.570166 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false