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: 267.29

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 Emerging Contaminant

Montes-Grajales, D., Fennix-Agudelo, M., & Miranda-Castro, W. (2017). Occurrence of personal care products as emerging chemicals of concern in water resources: A review. Science of the Total Environment, 595, 601-614.

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