N-[3-(aminomethyl)phenyl]furan-2-carboxamide

• ChemBase ID: 256117
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: C(=O)(c1occc1)Nc1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C12H12N2O2/c13-8-9-3-1-4-10(7-9)14-12(15)11-5-2-6-16-11/h1-7H,8,13H2,(H,14,15)
• InChIKey: YFHUTGIMZXHIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]furan-2-carboxamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]furan-2-carboxamide
• Synonyms: N-[3-(aminomethyl)phenyl]-2-furamide

Database IDs

• MDL Number: MFCD09045601
• PubChem SID: 164312027
• PubChem CID: 16773261

CALCULATED PROPERTIES

• Acid pKa: 10.469634
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6804342
• LogD (pH = 7.4): -0.44959396
• Log P: 1.0604775
• Molar Refractivity: 62.4558 cm^3
• Polarizability: 23.171242 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.778

Product Information

• Purity: 95%