[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 245030
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: N1(CC(C(C1)CO)CO)Cc1ccccc1
• Canonical SMILES: OCC1CN(CC1CO)Cc1ccccc1
• InChI: InChI=1S/C13H19NO2/c15-9-12-7-14(8-13(12)10-16)6-11-4-2-1-3-5-11/h1-5,12-13,15-16H,6-10H2
• InChIKey: HLFKLRXUZKUZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• Synonyms: [1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]methanol

Database IDs

• MDL Number: MFCD20527051
• PubChem SID: 164300940
• PubChem CID: 13814311

CALCULATED PROPERTIES

• Acid pKa: 15.115359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0323374
• LogD (pH = 7.4): -1.5481229
• Log P: 0.2601419
• Molar Refractivity: 64.7447 cm^3
• Polarizability: 25.252884 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 0.217

Product Information

• Purity: 95%