3-(3,4-dimethoxybenzoyl)aniline

• ChemBase ID: 117219
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)c1cc(N)ccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)c1cccc(c1)N
• InChI: InChI=1S/C15H15NO3/c1-18-13-7-6-11(9-14(13)19-2)15(17)10-4-3-5-12(16)8-10/h3-9H,16H2,1-2H3
• InChIKey: HFZPYPRRAVDPBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)aniline
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)aniline
• Synonyms: (3-aminophenyl)(3,4-dimethoxyphenyl)methanone

Database IDs

• MDL Number: MFCD09035569
• PubChem SID: 162101960
• PubChem CID: 10563087

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2866905
• LogD (pH = 7.4): 2.2883096
• Log P: 2.2883303
• Molar Refractivity: 74.2603 cm^3
• Polarizability: 28.15072 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.48474

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds