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

• ChemBase ID: 22799
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1(NC(=O)COc2c(C(C)(C)C)cccc2)cc(N)ccc1C
• Canonical SMILES: O=C(Nc1cc(N)ccc1C)COc1ccccc1C(C)(C)C
• InChI: InChI=1S/C19H24N2O2/c1-13-9-10-14(20)11-16(13)21-18(22)12-23-17-8-6-5-7-15(17)19(2,3)4/h5-11H,12,20H2,1-4H3,(H,21,22)
• InChIKey: XCTCVIJQHTXOCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997159
• PubChem SID: 160986106
• PubChem CID: 28306389

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.9342022
• LogD (pH = 7.4): 3.9571085
• Log P: 3.9574115
• Molar Refractivity: 95.2906 cm^3
• Polarizability: 35.6762 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.586758
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false