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

• ChemBase ID: 23109
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N(c1c(cc(N)cc1)C)C(=O)COc1c(C(C)(C)C)cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)N)COc1ccccc1C(C)(C)C
• InChI: InChI=1S/C19H24N2O2/c1-13-11-14(20)9-10-16(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: BSCVEUJZTCQPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997310
• PubChem SID: 160986416
• PubChem CID: 28306605

CALCULATED PROPERTIES

• Acid pKa: 12.797145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9423277
• LogD (pH = 7.4): 3.9572165
• Log P: 3.9574115
• Molar Refractivity: 95.2906 cm^3
• Polarizability: 35.675953 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