4-amino-N-(oxan-4-yl)benzamide

• ChemBase ID: 236517
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(NC1CCOCC1)c1ccc(N)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N)NC1CCOCC1
• InChI: InChI=1S/C12H16N2O2/c13-10-3-1-9(2-4-10)12(15)14-11-5-7-16-8-6-11/h1-4,11H,5-8,13H2,(H,14,15)
• InChIKey: NZWVECKCACDQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(oxan-4-yl)benzamide
• IUPAC Traditional name: 4-amino-N-(oxan-4-yl)benzamide
• Synonyms: 4-amino-N-(oxan-4-yl)benzamide

Database IDs

• MDL Number: MFCD12088294
• PubChem SID: 164292427
• PubChem CID: 43609562

CALCULATED PROPERTIES

• Acid pKa: 15.851998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17651032
• LogD (pH = 7.4): 0.17978047
• Log P: 0.17982233
• Molar Refractivity: 63.209 cm^3
• Polarizability: 23.477076 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): -0.414

Product Information

• Purity: 95%