N-(3-amino-2-methylphenyl)-2-[2-(butan-2-yl)phenoxy]acetamide

• ChemBase ID: 22906
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1(c(NC(=O)COc2c(C(CC)C)cccc2)cccc1N)C
• Canonical SMILES: CCC(c1ccccc1OCC(=O)Nc1cccc(c1C)N)C
• InChI: InChI=1S/C19H24N2O2/c1-4-13(2)15-8-5-6-11-18(15)23-12-19(22)21-17-10-7-9-16(20)14(17)3/h5-11,13H,4,12,20H2,1-3H3,(H,21,22)
• InChIKey: RPPRFYUHWVKYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-2-[2-(butan-2-yl)phenoxy]acetamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-2-[2-(sec-butyl)phenoxy]acetamide
• Synonyms: N-(3-Amino-2-methylphenyl)-2-[2-(sec-butyl)-phenoxy]acetamide

Database IDs

• MDL Number: MFCD09997226
• PubChem SID: 160986213
• PubChem CID: 46735806

CALCULATED PROPERTIES

• Acid pKa: 12.601746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.094614
• LogD (pH = 7.4): 4.1018376
• Log P: 4.101933
• Molar Refractivity: 95.4165 cm^3
• Polarizability: 35.677708 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false