N-(3-amino-4-chlorophenyl)-2-(2,6-dimethylphenoxy)acetamide

• ChemBase ID: 23115
• Molecular Formular: C16H17ClN2O2
• Molecular Mass: 304.77138
• Monoisotopic Mass: 304.09785547
• SMILES: c1(OCC(=O)Nc2cc(c(cc2)Cl)N)c(cccc1C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)N)Cl)COc1c(C)cccc1C
• InChI: InChI=1S/C16H17ClN2O2/c1-10-4-3-5-11(2)16(10)21-9-15(20)19-12-6-7-13(17)14(18)8-12/h3-8H,9,18H2,1-2H3,(H,19,20)
• InChIKey: JYRPIIKASVTUJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2-(2,6-dimethylphenoxy)acetamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2-(2,6-dimethylphenoxy)acetamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2-(2,6-dimethylphenoxy) acetamide

Database IDs

• MDL Number: MFCD09997316
• PubChem SID: 160986422
• PubChem CID: 28306612

CALCULATED PROPERTIES

• Acid pKa: 12.540511
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5295265
• LogD (pH = 7.4): 3.5298145
• Log P: 3.5298212
• Molar Refractivity: 86.4707 cm^3
• Polarizability: 32.019573 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false