N-(3-amino-4-chlorophenyl)-2-(2-methoxyethoxy)acetamide

• ChemBase ID: 257098
• Molecular Formular: C11H15ClN2O3
• Molecular Mass: 258.7014
• Monoisotopic Mass: 258.07712003
• SMILES: c1(cc(NC(=O)COCCOC)ccc1Cl)N
• Canonical SMILES: COCCOCC(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C11H15ClN2O3/c1-16-4-5-17-7-11(15)14-8-2-3-9(12)10(13)6-8/h2-3,6H,4-5,7,13H2,1H3,(H,14,15)
• InChIKey: XQVYHALMKQRNMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2-(2-methoxyethoxy)acetamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2-(2-methoxyethoxy)acetamide
• Synonyms: N-(3-amino-4-chlorophenyl)-2-(2-methoxyethoxy)acetamide

Database IDs

• MDL Number: MFCD09815228
• PubChem SID: 164313008
• PubChem CID: 20114017

CALCULATED PROPERTIES

• Acid pKa: 12.912697
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7646492
• LogD (pH = 7.4): 0.76497245
• Log P: 0.7649779
• Molar Refractivity: 67.9231 cm^3
• Polarizability: 25.197536 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 0.649

Product Information

• Purity: 95%