2-[(furan-2-ylmethyl)amino]-N-(4-methylphenyl)acetamide

• ChemBase ID: 16493
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(ccc(cc1)C)NC(=O)CNCc1ccco1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CNCc1ccco1
• InChI: InChI=1S/C14H16N2O2/c1-11-4-6-12(7-5-11)16-14(17)10-15-9-13-3-2-8-18-13/h2-8,15H,9-10H2,1H3,(H,16,17)
• InChIKey: HICAXYFRHVGOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)amino]-N-(4-methylphenyl)acetamide
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)amino]-N-(4-methylphenyl)acetamide
• Synonyms: 2-[(Furan-2-ylmethyl)-amino]-N-p-tolyl-acetamide

Database IDs

• MDL Number: MFCD02048846
• PubChem SID: 160979800
• PubChem CID: 856006

CALCULATED PROPERTIES

• Acid pKa: 13.814038
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.516687
• LogD (pH = 7.4): 1.8735527
• Log P: 2.0175478
• Molar Refractivity: 71.1 cm^3
• Polarizability: 26.793774 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false