3-amino-N-(furan-2-ylmethyl)benzamide

• ChemBase ID: 21924
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: C(=O)(NCc1occc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C12H12N2O2/c13-10-4-1-3-9(7-10)12(15)14-8-11-5-2-6-16-11/h1-7H,8,13H2,(H,14,15)
• InChIKey: NEEBGZZULQYHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(furan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-amino-N-(furan-2-ylmethyl)benzamide
• Synonyms: 3-amino-N-(furan-2-ylmethyl)benzamide; 3-Amino-N-(2-furylmethyl)benzamide

Database IDs

• MDL Number: MFCD09050407
• PubChem SID: 160985231
• PubChem CID: 16641283

CALCULATED PROPERTIES

• Acid pKa: 14.894509
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0018601
• LogD (pH = 7.4): 1.0033371
• Log P: 1.003356
• Molar Refractivity: 61.737 cm^3
• Polarizability: 22.604837 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false