2-chloro-N-{[4-(pyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 260558
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: N1(c2ccc(CNC(=O)CCl)cc2)CCCC1
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C13H17ClN2O/c14-9-13(17)15-10-11-3-5-12(6-4-11)16-7-1-2-8-16/h3-6H,1-2,7-10H2,(H,15,17)
• InChIKey: LWHVZPRCUHFPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[4-(pyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[4-(pyrrolidin-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-{[4-(pyrrolidin-1-yl)phenyl]methyl}acetamide

Database IDs

• MDL Number: MFCD17976955
• PubChem SID: 164316468
• PubChem CID: 50988903

CALCULATED PROPERTIES

• Acid pKa: 13.339499
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.852597
• LogD (pH = 7.4): 1.967367
• Log P: 1.969046
• Molar Refractivity: 70.698 cm^3
• Polarizability: 26.659828 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%