2-chloro-N-[2-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase ID: 240647
• Molecular Formular: C14H18Cl2N2O
• Molecular Mass: 301.21152
• Monoisotopic Mass: 300.07961857
• SMILES: c1(C(N2CCCC2)CNC(=O)CCl)c(Cl)cccc1
• Canonical SMILES: ClCC(=O)NCC(c1ccccc1Cl)N1CCCC1
• InChI: InChI=1S/C14H18Cl2N2O/c15-9-14(19)17-10-13(18-7-3-4-8-18)11-5-1-2-6-12(11)16/h1-2,5-6,13H,3-4,7-10H2,(H,17,19)
• InChIKey: DUKNZWZOCCWAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]acetamide

Database IDs

• MDL Number: MFCD06361975
• PubChem SID: 164296557
• PubChem CID: 4868409

CALCULATED PROPERTIES

• Acid pKa: 12.611209
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9624786
• LogD (pH = 7.4): 2.3751783
• Log P: 2.5434585
• Molar Refractivity: 78.7635 cm^3
• Polarizability: 30.772896 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.023

Product Information

• Purity: 95%