3,4-dimethyl-2,6-dinitro-N-[(2,2,3,4,4-2H5)pentan-3-yl]aniline

• ChemBase ID: 176262
• Molecular Formular: C13H19N3O4
• Molecular Mass: 281.30766
• Monoisotopic Mass: 281.1375561
• SMILES: c1(c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-])NC(CC)CC
• Canonical SMILES: CCC(Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-])CC
• InChI: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
• InChIKey: CHIFOSRWCNZCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2,6-dinitro-N-[(2,2,3,4,4-^2H₅)pentan-3-yl]aniline
• IUPAC Traditional name: 3,4-dimethyl-2,6-dinitro-N-[(2,2,3,4,4-^2H₅)pentan-3-yl]aniline
• Synonyms: N-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitro-benzenamine-d5; 3,4-Dimethyl-2,6-dinitro-N-(1-ethylpropyl)aniline-d5; Accotab-d5; Acumen-d5; Herbadox-d5; Most Micro-d5; N-(1-Ethylpropyl)-2,6-dinitro-3,4-xylidine-d5; Pendimax-d5; Stomp-d5; Phenoxalin-d5; Prowl-d5; Pendimethalin-d5

Database IDs

• CAS Number: 1219803-39-0
• PubChem SID: 164232172
• PubChem CID: 71751483

CALCULATED PROPERTIES

• Acid pKa: 10.944537
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8212614
• LogD (pH = 7.4): 4.821145
• Log P: 4.821263
• Molar Refractivity: 79.199 cm^3
• Polarizability: 27.996447 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P221902

Herbicide used to control the spread of weedgrass.

REFERENCES

• Haith, D., et al.: Environ. Sci. Technol., 44, 6496 (2010)
• Jabran, K., et al.: Int. J. Agric. Biol., 12, 335 (2010)
• Rahaman, S., et al.: Environ. Ecol., 28, 1 (2010)