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

• ChemBase ID: 58148
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: C1C(CCN1CC(C)C)CO
• Canonical SMILES: OCC1CCN(C1)CC(C)C
• InChI: InChI=1S/C9H19NO/c1-8(2)5-10-4-3-9(6-10)7-11/h8-9,11H,3-7H2,1-2H3
• InChIKey: ONWDHDUWKQHHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 910442-13-6
• MDL Number: MFCD08361792
• PubChem SID: 162062911
• PubChem CID: 17999086

CALCULATED PROPERTIES

• Acid pKa: 15.4292755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6711028
• LogD (pH = 7.4): -2.012607
• Log P: 0.81012106
• Molar Refractivity: 47.5748 cm^3
• Polarizability: 18.725828 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