N,N-bis(4-methoxyphenyl)-4-nitroaniline

• ChemBase ID: 291740
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: O=[N+](c1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)[O-]
• Canonical SMILES: COc1ccc(cc1)N(c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)OC
• InChI: InChI=1S/C20H18N2O4/c1-25-19-11-7-16(8-12-19)21(17-9-13-20(26-2)14-10-17)15-3-5-18(6-4-15)22(23)24/h3-14H,1-2H3
• InChIKey: IRTXFNPBVZYVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(4-methoxyphenyl)-4-nitroaniline; 4-methoxy-N-(4-methoxyphenyl)-N-(4-nitrophenyl)aniline
• IUPAC Traditional name: N,N-bis(4-methoxyphenyl)-4-nitroaniline; 4-methoxy-N-(4-methoxyphenyl)-N-(4-nitrophenyl)aniline
• Synonyms: 4-Methoxy-N-(4-methoxyphenyl)-N-(4-nitrophenyl)aniline; 4,4'-dimethoxy-4''-nitrotriphenylamine

Database IDs

• CAS Number: 20440-91-9
• MDL Number: MFCD13185882
• PubChem SID: 180677271
• PubChem CID: 45108308

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.919448
• LogD (pH = 7.4): 4.919448
• Log P: 4.919448
• Molar Refractivity: 98.4654 cm^3
• Polarizability: 37.529213 Å^3
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%