N-(4-aminophenyl)oxane-4-carboxamide

• ChemBase ID: 45422
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(Nc1ccc(N)cc1)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)Nc1ccc(cc1)N
• InChI: InChI=1S/C12H16N2O2/c13-10-1-3-11(4-2-10)14-12(15)9-5-7-16-8-6-9/h1-4,9H,5-8,13H2,(H,14,15)
• InChIKey: ICDBSHAHXMBYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)oxane-4-carboxamide
• IUPAC Traditional name: N-(4-aminophenyl)oxane-4-carboxamide
• Synonyms: N-(4-Aminophenyl)tetrahydro-2H-pyran-4-carboxamide

Database IDs

• MDL Number: MFCD13559625
• PubChem SID: 162050185
• PubChem CID: 53410713

CALCULATED PROPERTIES

• Acid pKa: 15.674106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7893754
• LogD (pH = 7.4): 0.80286133
• Log P: 0.80303603
• Molar Refractivity: 64.3721 cm^3
• Polarizability: 23.680162 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false