2-chloro-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

• ChemBase ID: 260611
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: N1(CC(CNC(=O)CCl)CC1)c1ccccc1
• Canonical SMILES: ClCC(=O)NCC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C13H17ClN2O/c14-8-13(17)15-9-11-6-7-16(10-11)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,15,17)
• InChIKey: WLULHBFMUJZNIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• Synonyms: 2-chloro-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD17976957
• PubChem SID: 164316521
• PubChem CID: 50988908

CALCULATED PROPERTIES

• Acid pKa: 13.552435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5545148
• LogD (pH = 7.4): 1.7039652
• Log P: 1.7062467
• Molar Refractivity: 70.1836 cm^3
• Polarizability: 26.664679 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.772

Product Information

• Purity: 95%