3-(2-chloropropanamido)-N-methylbenzamide

• ChemBase ID: 253868
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1)C(Cl)C
• Canonical SMILES: CNC(=O)c1cccc(c1)NC(=O)C(Cl)C
• InChI: InChI=1S/C11H13ClN2O2/c1-7(12)10(15)14-9-5-3-4-8(6-9)11(16)13-2/h3-7H,1-2H3,(H,13,16)(H,14,15)
• InChIKey: CAVHJFJDIDFZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloropropanamido)-N-methylbenzamide
• IUPAC Traditional name: 3-(2-chloropropanamido)-N-methylbenzamide
• Synonyms: 3-(2-chloropropanamido)-N-methylbenzamide

Database IDs

• MDL Number: MFCD11643907
• PubChem SID: 164309778
• PubChem CID: 43244627

CALCULATED PROPERTIES

• Acid pKa: 13.016504
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3913804
• LogD (pH = 7.4): 1.3913796
• Log P: 1.3913805
• Molar Refractivity: 64.1432 cm^3
• Polarizability: 23.59769 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.316

Product Information

• Purity: 95%