N-(3-amino-4-chlorophenyl)-2-(4-tert-butylphenoxy)propanamide

• ChemBase ID: 23211
• Molecular Formular: C19H23ClN2O2
• Molecular Mass: 346.85112
• Monoisotopic Mass: 346.14480567
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)C(Oc1ccc(C(C)(C)C)cc1)C
• Canonical SMILES: O=C(C(Oc1ccc(cc1)C(C)(C)C)C)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C19H23ClN2O2/c1-12(18(23)22-14-7-10-16(20)17(21)11-14)24-15-8-5-13(6-9-15)19(2,3)4/h5-12H,21H2,1-4H3,(H,22,23)
• InChIKey: WAEGDHOLAIYUFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2-(4-tert-butylphenoxy)propanamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2-(4-tert-butylphenoxy)propanamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2-[4-(tert-butyl)-phenoxy]propanamide

Database IDs

• MDL Number: MFCD09997374
• PubChem SID: 160986518
• PubChem CID: 46735840

CALCULATED PROPERTIES

• Acid pKa: 12.690915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6164656
• LogD (pH = 7.4): 4.6167927
• Log P: 4.616799
• Molar Refractivity: 99.5481 cm^3
• Polarizability: 37.60954 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