2-(3,4-dimethoxybenzoyl)-1-benzofuran-3-amine

• ChemBase ID: 72056
• Molecular Formular: C17H15NO4
• Molecular Mass: 297.3053
• Monoisotopic Mass: 297.10010797
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)c1oc2c(c1N)cccc2
• InChI: InChI=1S/C17H15NO4/c1-20-13-8-7-10(9-14(13)21-2)16(19)17-15(18)11-5-3-4-6-12(11)22-17/h3-9H,18H2,1-2H3
• InChIKey: MTSIFOMCTCZFPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxybenzoyl)-1-benzofuran-3-amine
• IUPAC Traditional name: 2-(3,4-dimethoxybenzoyl)-1-benzofuran-3-amine
• Synonyms: (3-Amino-1-benzofuran-2-yl)(3,4-dimethoxyphenyl)methanone; (3-aminobenzofuran-2-yl)(3,4-dimethoxyphenyl)methanone

Database IDs

• PubChem SID: 162103963
• PubChem CID: 2475030

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0174549
• LogD (pH = 7.4): 3.0174549
• Log P: 3.0174549
• Molar Refractivity: 82.9789 cm^3
• Polarizability: 32.53201 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Classification: Derivatives & analogs of Natural Compounds