N-(3-aminophenyl)-2-[2-(butan-2-yl)phenoxy]propanamide

• ChemBase ID: 23457
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: C(=O)(Nc1cc(N)ccc1)C(Oc1c(C(CC)C)cccc1)C
• Canonical SMILES: CCC(c1ccccc1OC(C(=O)Nc1cccc(c1)N)C)C
• InChI: InChI=1S/C19H24N2O2/c1-4-13(2)17-10-5-6-11-18(17)23-14(3)19(22)21-16-9-7-8-15(20)12-16/h5-14H,4,20H2,1-3H3,(H,21,22)
• InChIKey: JRLCGGRSASPQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-[2-(butan-2-yl)phenoxy]propanamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-[2-(sec-butyl)phenoxy]propanamide
• Synonyms: N-(3-Aminophenyl)-2-[2-(sec-butyl)phenoxy]-propanamide

Database IDs

• MDL Number: MFCD09997460
• PubChem SID: 160986764
• PubChem CID: 46735858

CALCULATED PROPERTIES

• Acid pKa: 12.715856
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1480355
• LogD (pH = 7.4): 4.1571565
• Log P: 4.1572757
• Molar Refractivity: 94.8692 cm^3
• Polarizability: 35.75532 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