N-[(3,4-dimethoxyphenyl)methyl]-2-nitroaniline

• ChemBase ID: 309852
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: [N+](=O)(c1c(NCc2cc(c(cc2)OC)OC)cccc1)[O-]
• Canonical SMILES: COc1cc(CNc2ccccc2[N+](=O)[O-])ccc1OC
• InChI: InChI=1S/C15H16N2O4/c1-20-14-8-7-11(9-15(14)21-2)10-16-12-5-3-4-6-13(12)17(18)19/h3-9,16H,10H2,1-2H3
• InChIKey: GNUZCONTOLKVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-2-nitroaniline
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-2-nitroaniline
• Synonyms: (3,4-dimethoxybenzyl)(2-nitrophenyl)amine

Database IDs

• CAS Number: 5729-19-1
• MDL Number: MFCD13681237

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4451387
• LogD (pH = 7.4): 3.4451385
• Log P: 3.4451387
• Molar Refractivity: 80.1113 cm^3
• Polarizability: 29.813734 Å^3
• Polar Surface Area: 73.63 Å^2