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

• ChemBase ID: 233179
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: C(=O)(Nc1cc(OC)ccc1)CNC.Cl
• Canonical SMILES: CNCC(=O)Nc1cccc(c1)OC.Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c1-11-7-10(13)12-8-4-3-5-9(6-8)14-2;/h3-6,11H,7H2,1-2H3,(H,12,13);1H
• InChIKey: HEAILNKQJPXQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07286583
• PubChem SID: 164289089
• PubChem CID: 16243501

CALCULATED PROPERTIES

• Acid pKa: 13.144997
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2181456
• LogD (pH = 7.4): -0.5343914
• Log P: 0.56173545
• Molar Refractivity: 55.5185 cm^3
• Polarizability: 21.09283 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.667

Product Information

• Purity: 95%
• Salt Data: HCl