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

• ChemBase ID: 22946
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1(c(NC(=O)COc2c(ccc(c2)C)C(C)C)cccc1N)C
• Canonical SMILES: O=C(Nc1cccc(c1C)N)COc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C19H24N2O2/c1-12(2)15-9-8-13(3)10-18(15)23-11-19(22)21-17-7-5-6-16(20)14(17)4/h5-10,12H,11,20H2,1-4H3,(H,21,22)
• InChIKey: JSCDOBFXRNPCNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997231
• PubChem SID: 160986253
• PubChem CID: 28306483

CALCULATED PROPERTIES

• Acid pKa: 12.601742
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1633654
• LogD (pH = 7.4): 4.1706886
• Log P: 4.170786
• Molar Refractivity: 95.8567 cm^3
• Polarizability: 35.59932 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