N-(2,6-dimethylphenyl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 233199
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: c1(NC(=O)CNC)c(cccc1C)C.Cl
• Canonical SMILES: CNCC(=O)Nc1c(C)cccc1C.Cl
• InChI: InChI=1S/C11H16N2O.ClH/c1-8-5-4-6-9(2)11(8)13-10(14)7-12-3;/h4-6,12H,7H2,1-3H3,(H,13,14);1H
• InChIKey: OZULDARSJSPCHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(2,6-dimethylphenyl)-2-(methylamino)acetamide hydrochloride
• Synonyms: N-(2,6-dimethylphenyl)-2-(methylamino)acetamide hydrochloride

Database IDs

• CAS Number: 42459-27-8
• MDL Number: MFCD08447232
• PubChem SID: 164289109
• PubChem CID: 43810403

CALCULATED PROPERTIES

• Acid pKa: 13.785392
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.056159
• LogD (pH = 7.4): 0.618136
• Log P: 1.7462496
• Molar Refractivity: 59.1377 cm^3
• Polarizability: 22.107672 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.289

Product Information

• Purity: 95%
• Salt Data: HCl