N-(4-amino-2-methylphenyl)-2-(2,4-di-tert-butylphenoxy)acetamide

• ChemBase ID: 23105
• Molecular Formular: C23H32N2O2
• Molecular Mass: 368.51238
• Monoisotopic Mass: 368.24637827
• SMILES: c1(cc(C(C)(C)C)ccc1OCC(=O)Nc1c(cc(N)cc1)C)C(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)N)COc1ccc(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C23H32N2O2/c1-15-12-17(24)9-10-19(15)25-21(26)14-27-20-11-8-16(22(2,3)4)13-18(20)23(5,6)7/h8-13H,14,24H2,1-7H3,(H,25,26)
• InChIKey: MYGJKZWSEWXXPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-2-(2,4-di-tert-butylphenoxy)acetamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-2-(2,4-di-tert-butylphenoxy)acetamide
• Synonyms: N-(4-Amino-2-methylphenyl)-2-[2,4-di(tert-butyl)-phenoxy]acetamide

Database IDs

• MDL Number: MFCD09997307
• PubChem SID: 160986412
• PubChem CID: 28306599

CALCULATED PROPERTIES

• Acid pKa: 12.797145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.487283
• LogD (pH = 7.4): 5.5022717
• Log P: 5.5024676
• Molar Refractivity: 113.9565 cm^3
• Polarizability: 42.971813 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false