N-(3-aminophenyl)-4-(3-methylbutoxy)benzamide

• ChemBase ID: 22674
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(Nc1cc(N)ccc1)c1ccc(cc1)OCCC(C)C
• Canonical SMILES: CC(CCOc1ccc(cc1)C(=O)Nc1cccc(c1)N)C
• InChI: InChI=1S/C18H22N2O2/c1-13(2)10-11-22-17-8-6-14(7-9-17)18(21)20-16-5-3-4-15(19)12-16/h3-9,12-13H,10-11,19H2,1-2H3,(H,20,21)
• InChIKey: IEJYXPYGDNADQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-4-(3-methylbutoxy)benzamide
• IUPAC Traditional name: N-(3-aminophenyl)-4-(3-methylbutoxy)benzamide
• Synonyms: N-(3-Aminophenyl)-4-(isopentyloxy)benzamide

Database IDs

• MDL Number: MFCD09997101
• PubChem SID: 160985981
• PubChem CID: 28306305

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 13.106384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6815488
• LogD (pH = 7.4): 3.6893504
• Log P: 3.6894515
• Molar Refractivity: 91.1773 cm^3
• Polarizability: 33.96379 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false