N-(3,5-dimethoxyphenyl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 235351
• Molecular Formular: C11H17ClN2O3
• Molecular Mass: 260.71728
• Monoisotopic Mass: 260.09277009
• SMILES: c1(NC(=O)CNC)cc(cc(c1)OC)OC.Cl
• Canonical SMILES: CNCC(=O)Nc1cc(OC)cc(c1)OC.Cl
• InChI: InChI=1S/C11H16N2O3.ClH/c1-12-7-11(14)13-8-4-9(15-2)6-10(5-8)16-3;/h4-6,12H,7H2,1-3H3,(H,13,14);1H
• InChIKey: XRQYWNJUXAJNPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-2-(methylamino)acetamide hydrochloride
• Synonyms: N-(3,5-dimethoxyphenyl)-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD22056407
• PubChem SID: 164291261
• PubChem CID: 71755495

CALCULATED PROPERTIES

• Acid pKa: 12.839739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.366901
• LogD (pH = 7.4): -0.6797034
• Log P: 0.4040642
• Molar Refractivity: 61.9817 cm^3
• Polarizability: 23.623114 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 0.691

Product Information

• Purity: 95%