(1-benzyl-2-methylpyrrolidin-2-yl)methanol

• ChemBase ID: 284903
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1(C(CO)(CCC1)C)Cc1ccccc1
• Canonical SMILES: OCC1(C)CCCN1Cc1ccccc1
• InChI: InChI=1S/C13H19NO/c1-13(11-15)8-5-9-14(13)10-12-6-3-2-4-7-12/h2-4,6-7,15H,5,8-11H2,1H3
• InChIKey: LIGZPJRPJQVVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-2-methylpyrrolidin-2-yl)methanol
• IUPAC Traditional name: (1-benzyl-2-methylpyrrolidin-2-yl)methanol
• Synonyms: (1-benzyl-2-methylpyrrolidin-2-yl)methanol

Database IDs

• MDL Number: MFCD20731171
• PubChem SID: 180670434
• PubChem CID: 56795638

CALCULATED PROPERTIES

• Acid pKa: 14.778522
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.456849
• LogD (pH = 7.4): -0.33594427
• Log P: 1.9706818
• Molar Refractivity: 62.7424 cm^3
• Polarizability: 24.654936 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.494

Product Information

• Purity: 95%