N-(3-amino-2-methylphenyl)-4-(propan-2-yloxy)benzamide

• ChemBase ID: 22991
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)Nc1cccc(c1C)N)C
• InChI: InChI=1S/C17H20N2O2/c1-11(2)21-14-9-7-13(8-10-14)17(20)19-16-6-4-5-15(18)12(16)3/h4-11H,18H2,1-3H3,(H,19,20)
• InChIKey: XIKWCFBNXGJYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-4-(propan-2-yloxy)benzamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-4-isopropoxybenzamide
• Synonyms: N-(3-Amino-2-methylphenyl)-4-isopropoxybenzamide

Database IDs

• MDL Number: MFCD09997253
• PubChem SID: 160986298
• PubChem CID: 28306520

CALCULATED PROPERTIES

• Acid pKa: 13.213048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.358682
• LogD (pH = 7.4): 3.3652527
• Log P: 3.3653378
• Molar Refractivity: 86.9637 cm^3
• Polarizability: 32.04238 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false