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

• ChemBase ID: 258842
• Molecular Formular: C11H16ClN3O2
• Molecular Mass: 257.71664
• Monoisotopic Mass: 257.09310445
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1)CNC.Cl
• Canonical SMILES: CNCC(=O)Nc1cccc(c1)NC(=O)C.Cl
• InChI: InChI=1S/C11H15N3O2.ClH/c1-8(15)13-9-4-3-5-10(6-9)14-11(16)7-12-2;/h3-6,12H,7H2,1-2H3,(H,13,15)(H,14,16);1H
• InChIKey: JLMFWUINOIRURH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857874
• PubChem SID: 164314752
• PubChem CID: 42913515

CALCULATED PROPERTIES

• Acid pKa: 13.198444
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.82462
• LogD (pH = 7.4): -1.1416026
• Log P: -0.042882897
• Molar Refractivity: 63.9183 cm^3
• Polarizability: 23.461472 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): -0.39

Product Information

• Purity: 95%