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

• ChemBase ID: 23146
• Molecular Formular: C15H15ClN2O3
• Molecular Mass: 306.7442
• Monoisotopic Mass: 306.07712003
• SMILES: c1(cc(NC(=O)COc2c(OC)cccc2)ccc1Cl)N
• Canonical SMILES: COc1ccccc1OCC(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C15H15ClN2O3/c1-20-13-4-2-3-5-14(13)21-9-15(19)18-10-6-7-11(16)12(17)8-10/h2-8H,9,17H2,1H3,(H,18,19)
• InChIKey: SMQBKNRHVROXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997324
• PubChem SID: 160986453
• PubChem CID: 28306622

CALCULATED PROPERTIES

• Acid pKa: 12.5387745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3450446
• LogD (pH = 7.4): 2.345301
• Log P: 2.345307
• Molar Refractivity: 82.8515 cm^3
• Polarizability: 31.031818 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false