N-(2-chlorophenyl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 233003
• Molecular Formular: C9H12Cl2N2O
• Molecular Mass: 235.11038
• Monoisotopic Mass: 234.03266837
• SMILES: N(c1c(Cl)cccc1)C(=O)CNC.Cl
• Canonical SMILES: CNCC(=O)Nc1ccccc1Cl.Cl
• InChI: InChI=1S/C9H11ClN2O.ClH/c1-11-6-9(13)12-8-5-3-2-4-7(8)10;/h2-5,11H,6H2,1H3,(H,12,13);1H
• InChIKey: XJYOONNNSCBRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(2-chlorophenyl)-2-(methylamino)acetamide hydrochloride
• Synonyms: N-(2-chlorophenyl)-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD07308491
• PubChem SID: 164288913
• PubChem CID: 16248199

CALCULATED PROPERTIES

• Acid pKa: 12.225017
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4348353
• LogD (pH = 7.4): 0.2569485
• Log P: 1.3234514
• Molar Refractivity: 53.8601 cm^3
• Polarizability: 20.461748 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 0.712

Product Information

• Purity: 95%
• Salt Data: HCl