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

• ChemBase ID: 260257
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: C(=O)(NCc1occc1)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C13H14N2O2/c14-8-10-3-1-4-11(7-10)13(16)15-9-12-5-2-6-17-12/h1-7H,8-9,14H2,(H,15,16)
• InChIKey: CQUUZMGVVVHKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-(furan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-(aminomethyl)-N-(furan-2-ylmethyl)benzamide
• Synonyms: 3-(aminomethyl)-N-(furan-2-ylmethyl)benzamide

Database IDs

• MDL Number: MFCD09043271
• PubChem SID: 164316167
• PubChem CID: 16770976

CALCULATED PROPERTIES

• Acid pKa: 14.641556
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9501187
• LogD (pH = 7.4): -0.64607364
• Log P: 0.9580504
• Molar Refractivity: 65.51 cm^3
• Polarizability: 24.819664 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.957

Product Information

• Purity: 95%