N-(5-amino-2-methylphenyl)-2-(4-tert-butylphenoxy)acetamide

• ChemBase ID: 22773
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1(NC(=O)COc2ccc(C(C)(C)C)cc2)cc(N)ccc1C
• Canonical SMILES: O=C(Nc1cc(N)ccc1C)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H24N2O2/c1-13-5-8-15(20)11-17(13)21-18(22)12-23-16-9-6-14(7-10-16)19(2,3)4/h5-11H,12,20H2,1-4H3,(H,21,22)
• InChIKey: WTMHQGDXTHDHKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)-2-(4-tert-butylphenoxy)acetamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)-2-(4-tert-butylphenoxy)acetamide
• Synonyms: N-(5-Amino-2-methylphenyl)-2-[4-(tert-butyl)-phenoxy]acetamide

Database IDs

• MDL Number: MFCD09997139
• PubChem SID: 160986080
• PubChem CID: 28306366

CALCULATED PROPERTIES

• Acid pKa: 12.587022
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9324567
• LogD (pH = 7.4): 3.9570854
• Log P: 3.9574115
• Molar Refractivity: 95.2906 cm^3
• Polarizability: 35.67462 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