N-(furan-2-ylmethyl)-2-(methylamino)benzamide

• ChemBase ID: 232287
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(C(=O)NCc2occc2)c(NC)cccc1
• Canonical SMILES: CNc1ccccc1C(=O)NCc1ccco1
• InChI: InChI=1S/C13H14N2O2/c1-14-12-7-3-2-6-11(12)13(16)15-9-10-5-4-8-17-10/h2-8,14H,9H2,1H3,(H,15,16)
• InChIKey: VUTVIXXZPVGGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-(methylamino)benzamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-(methylamino)benzamide
• Synonyms: N-Furan-2-ylmethyl-2-methylamino-benzamide

Database IDs

• MDL Number: MFCD00121563
• PubChem SID: 164288197
• PubChem CID: 731006

CALCULATED PROPERTIES

• Acid pKa: 15.124499
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9542811
• LogD (pH = 7.4): 1.9550502
• Log P: 1.95506
• Molar Refractivity: 67.2304 cm^3
• Polarizability: 24.442987 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.25

Product Information

• Purity: 95%