N-(4-amino-2-methylphenyl)-2-[2-(butan-2-yl)phenoxy]propanamide

• ChemBase ID: 23512
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)C(Oc1c(C(CC)C)cccc1)C
• Canonical SMILES: CCC(c1ccccc1OC(C(=O)Nc1ccc(cc1C)N)C)C
• InChI: InChI=1S/C20H26N2O2/c1-5-13(2)17-8-6-7-9-19(17)24-15(4)20(23)22-18-11-10-16(21)12-14(18)3/h6-13,15H,5,21H2,1-4H3,(H,22,23)
• InChIKey: CPVBPROXDWRAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-2-[2-(butan-2-yl)phenoxy]propanamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-2-[2-(sec-butyl)phenoxy]propanamide
• Synonyms: N-(4-Amino-2-methylphenyl)-2-[2-(sec-butyl)-phenoxy]propanamide

Database IDs

• MDL Number: MFCD09997508
• PubChem SID: 160986819
• PubChem CID: 46735872

CALCULATED PROPERTIES

• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.368073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.654855
• LogD (pH = 7.4): 4.6704936
• Log P: 4.670697
• Molar Refractivity: 99.9104 cm^3
• Polarizability: 37.520493 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false