2-chloro-N-[3-methyl-4-(pyrrolidin-1-yl)phenyl]acetamide

• ChemBase ID: 251813
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: c1(N2CCCC2)c(cc(NC(=O)CCl)cc1)C
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)C)N1CCCC1
• InChI: InChI=1S/C13H17ClN2O/c1-10-8-11(15-13(17)9-14)4-5-12(10)16-6-2-3-7-16/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,17)
• InChIKey: HZSUYRXGPWHFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-methyl-4-(pyrrolidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-methyl-4-(pyrrolidin-1-yl)phenyl]acetamide
• Synonyms: 2-chloro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide

Database IDs

• MDL Number: MFCD07838297
• PubChem SID: 164307723
• PubChem CID: 7064109

CALCULATED PROPERTIES

• Acid pKa: 14.831538
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6704612
• LogD (pH = 7.4): 2.7740679
• Log P: 2.7755628
• Molar Refractivity: 72.685 cm^3
• Polarizability: 26.574701 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.072

Product Information

• Purity: 95%