N-(3-amino-4-chlorophenyl)-2-(2,5-dimethylphenoxy)acetamide

• ChemBase ID: 23151
• Molecular Formular: C16H17ClN2O2
• Molecular Mass: 304.77138
• Monoisotopic Mass: 304.09785547
• SMILES: c1(cc(NC(=O)COc2c(ccc(c2)C)C)ccc1Cl)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)N)Cl)COc1cc(C)ccc1C
• InChI: InChI=1S/C16H17ClN2O2/c1-10-3-4-11(2)15(7-10)21-9-16(20)19-12-5-6-13(17)14(18)8-12/h3-8H,9,18H2,1-2H3,(H,19,20)
• InChIKey: WOKZRSPZYJSGNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2-(2,5-dimethylphenoxy)acetamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2-(2,5-dimethylphenoxy)acetamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2-(2,5-dimethylphenoxy) acetamide

Database IDs

• MDL Number: MFCD09997326
• PubChem SID: 160986458
• PubChem CID: 28306624

CALCULATED PROPERTIES

• Acid pKa: 12.540733
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.529516
• LogD (pH = 7.4): 3.5298142
• Log P: 3.5298212
• Molar Refractivity: 86.4707 cm^3
• Polarizability: 32.018383 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