N-(3-amino-4-chlorophenyl)-2-[5-methyl-2-(propan-2-yl)phenoxy]acetamide

• ChemBase ID: 23149
• Molecular Formular: C18H21ClN2O2
• Molecular Mass: 332.82454
• Monoisotopic Mass: 332.1291556
• SMILES: c1(c(ccc(c1)C)C(C)C)OCC(=O)Nc1cc(c(cc1)Cl)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)N)Cl)COc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C18H21ClN2O2/c1-11(2)14-6-4-12(3)8-17(14)23-10-18(22)21-13-5-7-15(19)16(20)9-13/h4-9,11H,10,20H2,1-3H3,(H,21,22)
• InChIKey: OXEXIAUKQFAXCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2-[5-methyl-2-(propan-2-yl)phenoxy]acetamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2-(2-isopropyl-5-methylphenoxy)acetamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2-(2-isopropyl-5-methylphenoxy)acetamide

Database IDs

• MDL Number: MFCD09997325
• PubChem SID: 160986456
• PubChem CID: 28306623

CALCULATED PROPERTIES

• Acid pKa: 12.540726
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2611065
• LogD (pH = 7.4): 4.261402
• Log P: 4.261409
• Molar Refractivity: 95.6203 cm^3
• Polarizability: 35.6949 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false