Molecule ID: 38479

IUPAC Name: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline

Description: The molecule is a member of the class of substituted anilines that is N-(pentan-3-yl)aniline bearing two additional nitro substituents at positions 2 and 6 as well as two methyl substituents at positions 3 and 4. A herbicide used to control most annual grasses and many annual broad-leaved weeds. It has a role as a herbicide, an environmental contaminant and an agrochemical. It is a substituted aniline, a secondary amino compound and a C-nitro compound.

SMILES: CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]

SELFIES: [C][C][C][Branch1][Ring1][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][O][N+1][=Branch1][C][=O][O-1]

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

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 5.2