N-[(2-aminophenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide

• ChemBase ID: 277045
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: c1(C(=O)N(Cc2c(N)cccc2)C)oc2c(c1)cccc2
• Canonical SMILES: CN(C(=O)c1cc2c(o1)cccc2)Cc1ccccc1N
• InChI: InChI=1S/C17H16N2O2/c1-19(11-13-7-2-4-8-14(13)18)17(20)16-10-12-6-3-5-9-15(12)21-16/h2-10H,11,18H2,1H3
• InChIKey: XSRAOBHHWPYBSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-aminophenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[(2-aminophenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide
• Synonyms: N-[(2-aminophenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide

Database IDs

• MDL Number: MFCD13701163
• PubChem SID: 164332955
• PubChem CID: 43458374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.242218
• LogD (pH = 7.4): 2.2458632
• Log P: 2.24591
• Molar Refractivity: 82.9614 cm^3
• Polarizability: 31.9746 Å^3
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.078

Product Information

• Purity: 95%