4-(4-aminophenoxy)-N-(2H3)methylpyridine-2-carboxamide

• ChemBase ID: 160379
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: O(c1ccnc(c1)C(=O)NC)c1ccc(cc1)N
• Canonical SMILES: CNC(=O)c1nccc(c1)Oc1ccc(cc1)N
• InChI: InChI=1S/C13H13N3O2/c1-15-13(17)12-8-11(6-7-16-12)18-10-4-2-9(14)3-5-10/h2-8H,14H2,1H3,(H,15,17)
• InChIKey: RXZZBPYPZLAEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminophenoxy)-N-(^2H₃)methylpyridine-2-carboxamide
• IUPAC Traditional name: 4-(4-aminophenoxy)-N-(^2H₃)methylpyridine-2-carboxamide
• Synonyms: 4-(4-Aminophenoxy)-N-(methyl-d3)-2-pyridinecarboxamide; 4-(4-Aminophenoxy)-N-(methyl-d3)picolinamide; 4-[[2-[N-(Methyl-d3)carbamoyl]-4-pyridyl]oxy]aniline; [4-(4-Aminophenoxy)(2-pyridyl)]-N-(methyl-d3)carboxamide

Database IDs

• CAS Number: 1189975-18-5
• PubChem SID: 162254514
• PubChem CID: 46780323

CALCULATED PROPERTIES

• Acid pKa: 13.995762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8709977
• LogD (pH = 7.4): 0.8868947
• Log P: 0.8871013
• Molar Refractivity: 68.4454 cm^3
• Polarizability: 25.580204 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true