N-(3-aminophenyl)oxane-4-carboxamide

• ChemBase ID: 45413
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(Nc1cc(N)ccc1)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)Nc1cccc(c1)N
• InChI: InChI=1S/C12H16N2O2/c13-10-2-1-3-11(8-10)14-12(15)9-4-6-16-7-5-9/h1-3,8-9H,4-7,13H2,(H,14,15)
• InChIKey: GXAJOKVPEUZHTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)oxane-4-carboxamide
• IUPAC Traditional name: N-(3-aminophenyl)oxane-4-carboxamide
• Synonyms: N-(3-Aminophenyl)tetrahydro-2H-pyran-4-carboxamide

Database IDs

• MDL Number: MFCD13559617
• PubChem SID: 162050176
• PubChem CID: 53410702

CALCULATED PROPERTIES

• Acid pKa: 13.958776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7904754
• LogD (pH = 7.4): 0.80287546
• Log P: 0.80303603
• Molar Refractivity: 64.3721 cm^3
• Polarizability: 23.681225 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