N-(3-chlorophenyl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 256711
• Molecular Formular: C9H12Cl2N2O
• Molecular Mass: 235.11038
• Monoisotopic Mass: 234.03266837
• SMILES: C(=O)(Nc1cc(Cl)ccc1)CNC.Cl
• Canonical SMILES: CNCC(=O)Nc1cccc(c1)Cl.Cl
• InChI: InChI=1S/C9H11ClN2O.ClH/c1-11-6-9(13)12-8-4-2-3-7(10)5-8;/h2-5,11H,6H2,1H3,(H,12,13);1H
• InChIKey: FMQDZEWYRMGYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(3-chlorophenyl)-2-(methylamino)acetamide hydrochloride
• Synonyms: N-(3-chlorophenyl)-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD11099450
• PubChem SID: 164312621
• PubChem CID: 43810657

CALCULATED PROPERTIES

• Acid pKa: 13.21601
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4555181
• LogD (pH = 7.4): 0.22859885
• Log P: 1.3234514
• Molar Refractivity: 53.8601 cm^3
• Polarizability: 20.449667 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): 1.562

Product Information

• Purity: 95%