N-(2,4-dinitrophenyl)-2,4-dimethylaniline

• ChemBase ID: 112498
• Molecular Formular: C14H13N3O4
• Molecular Mass: 287.27072
• Monoisotopic Mass: 287.09060591
• SMILES: Cc1ccc(Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c(C)c1
• Canonical SMILES: Cc1ccc(c(c1)C)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C14H13N3O4/c1-9-3-5-12(10(2)7-9)15-13-6-4-11(16(18)19)8-14(13)17(20)21/h3-8,15H,1-2H3
• InChIKey: NMIGHKOKFLYOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dinitrophenyl)-2,4-dimethylaniline
• IUPAC Traditional name: N-(2,4-dinitrophenyl)-2,4-dimethylaniline
• Synonyms: 2',4'-DINITRO-2,4-DIMETHYLDIPHENYL AMINE

Database IDs

• PubChem SID: 162106689
• PubChem CID: 296395

CALCULATED PROPERTIES

• Acid pKa: 15.581859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.6199827
• LogD (pH = 7.4): 5.6199827
• Log P: 5.6199827
• Molar Refractivity: 79.276 cm^3
• Polarizability: 28.35716 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05224422

MP Biomedicals Rare Chemical collection