N-(2,5-dimethylphenyl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 230824
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: c1(NC(=O)CNC)c(ccc(c1)C)C.Cl
• Canonical SMILES: CNCC(=O)Nc1cc(C)ccc1C.Cl
• InChI: InChI=1S/C11H16N2O.ClH/c1-8-4-5-9(2)10(6-8)13-11(14)7-12-3;/h4-6,12H,7H2,1-3H3,(H,13,14);1H
• InChIKey: XLQQVNWIWAITGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethylphenyl)-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(2,5-dimethylphenyl)-2-(methylamino)acetamide hydrochloride
• Synonyms: N-(2,5-dimethylphenyl)-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD08447229
• PubChem SID: 164286734
• PubChem CID: 43810377

CALCULATED PROPERTIES

• Acid pKa: 13.64823
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0509034
• LogD (pH = 7.4): 0.6256971
• Log P: 1.7462496
• Molar Refractivity: 59.1377 cm^3
• Polarizability: 22.106771 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 202°C
• Hydrophobicity(logP): 0.939

Product Information

• Purity: 95%
• Salt Data: HCl