4-tert-butyl-2,6-dimethyl-3,5-dinitroaniline

Synonyms: "4-amino musk xylene", "4-tert-butyl-2,6-dimethyl-3,5-dinitroaniline", "4-amino-MX", "4-Amino-musk xylene", "4-amino-2,6-dinitro-1-(tert-butyl)xylene", "1-amino-4-t-butyl-2,6-dimethyl-3,5-dinitrobenzene".

Source: 4-Amino musk xylene is a derivative of musk xylene, which is a synthethic musk fragrance.

Identifiers:

IUPAC Name: 4-tert-butyl-2,6-dimethyl-3,5-dinitroaniline
CAS Number: 107342-55-2
PubChem ID: 184815
InChiKey: PWFQZSWKBRPKJI-UHFFFAOYSA-N
Canonical SMILES: CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)N

Structural Properties:

Molecular Formula: C₁₂H₁₇N₃O₄
Molecular Weight: 267.285

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 5
Number of atoms different from hydrogen: 19

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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Bitsch N, Dudas C, Korner W, Failing K, Biselli S, Rimkus G, Brunn H. 2002. Estrogenic activity of musk fragrances detected by the E-screen assay using human mcf-7 cells. Arch Environ Contam Toxicol 43(3):257-264. DOI: 10.1007/s00244-002-1192-5. URL: https://link.springer.com/article/10.1007/s00244-002-1192-5.