N-(3,4-diethoxyphenyl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 233208
• Molecular Formular: C13H21ClN2O3
• Molecular Mass: 288.77044
• Monoisotopic Mass: 288.12407022
• SMILES: c1c(c(ccc1NC(=O)CNC)OCC)OCC.Cl
• Canonical SMILES: CNCC(=O)Nc1ccc(c(c1)OCC)OCC.Cl
• InChI: InChI=1S/C13H20N2O3.ClH/c1-4-17-11-7-6-10(8-12(11)18-5-2)15-13(16)9-14-3;/h6-8,14H,4-5,9H2,1-3H3,(H,15,16);1H
• InChIKey: OZMWWOSJADKUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-diethoxyphenyl)-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(3,4-diethoxyphenyl)-2-(methylamino)acetamide hydrochloride
• Synonyms: N-(3,4-diethoxyphenyl)-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD07286594
• PubChem SID: 164289118
• PubChem CID: 16243642

CALCULATED PROPERTIES

• Acid pKa: 13.600343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6735796
• LogD (pH = 7.4): 0.0055363276
• Log P: 1.1176801
• Molar Refractivity: 71.4789 cm^3
• Polarizability: 27.298517 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.399

Product Information

• Purity: 95%
• Salt Data: HCl