2-benzoyl-3-methyl-1-benzofuran-5-amine

• ChemBase ID: 124020
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: c1(c(c2c(o1)ccc(c2)N)C)C(=O)c1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)c(C)c(o2)C(=O)c1ccccc1
• InChI: InChI=1S/C16H13NO2/c1-10-13-9-12(17)7-8-14(13)19-16(10)15(18)11-5-3-2-4-6-11/h2-9H,17H2,1H3
• InChIKey: UHDFYBINXOYFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-3-methyl-1-benzofuran-5-amine
• IUPAC Traditional name: 2-benzoyl-3-methyl-1-benzofuran-5-amine
• Synonyms: (5-amino-3-methylbenzofuran-2-yl)(phenyl)methanone

Database IDs

• PubChem SID: 162218373
• PubChem CID: 8022777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1933637
• LogD (pH = 7.4): 3.1961827
• Log P: 3.1962187
• Molar Refractivity: 75.0937 cm^3
• Polarizability: 29.293388 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true