Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-09 16:12:18 UTC |
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Update Date | 2019-07-23 07:15:34 UTC |
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HMDB ID | HMDB0061009 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-amino-MX |
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Description | 4-amino-MX (AMX) is a metabolite of musk xylene. Musk xylene was the most widely used of the 'nitro-musks', a type of synthetic musk fragrance, which mimic natural musk. It has been used as a perfume fixative in a wide variety of consumer products, and is still used in some cosmetics and fragrances. Use of musk xylene has declined sharply since the mid-1980s due to safety and environmental concerns. (Wikipedia) |
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Structure | CC1=C(N)C(C)=C(C(=C1N(=O)=O)C(C)(C)C)N(=O)=O InChI=1S/C12H17N3O4/c1-6-9(13)7(2)11(15(18)19)8(12(3,4)5)10(6)14(16)17/h13H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C12H17N3O4 |
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Average Molecular Weight | 267.2811 |
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Monoisotopic Molecular Weight | 267.121906047 |
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IUPAC Name | 4-tert-butyl-2,6-dimethyl-3,5-dinitroaniline |
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Traditional Name | 4-tert-butyl-2,6-dimethyl-3,5-dinitroaniline |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(N)C(C)=C(C(=C1N(=O)=O)C(C)(C)C)N(=O)=O |
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InChI Identifier | InChI=1S/C12H17N3O4/c1-6-9(13)7(2)11(15(18)19)8(12(3,4)5)10(6)14(16)17/h13H2,1-5H3 |
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InChI Key | PWFQZSWKBRPKJI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Aniline and substituted anilines |
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Direct Parent | Dinitroanilines |
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Alternative Parents | |
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Substituents | - Dinitroaniline
- Nitrobenzene
- Phenylpropane
- Nitrotoluene
- Nitroaromatic compound
- M-xylene
- Xylene
- C-nitro compound
- Organic nitro compound
- Organic oxoazanium
- Allyl-type 1,3-dipolar organic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organic zwitterion
- Primary amine
- Organopnictogen compound
- Organonitrogen compound
- Amine
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-amino-MX,1TMS,isomer #1 | CC1=C(N[Si](C)(C)C)C(C)=C([N+](=O)[O-])C(C(C)(C)C)=C1[N+](=O)[O-] | 2080.6 | Semi standard non polar | 33892256 | 4-amino-MX,1TMS,isomer #1 | CC1=C(N[Si](C)(C)C)C(C)=C([N+](=O)[O-])C(C(C)(C)C)=C1[N+](=O)[O-] | 2123.9 | Standard non polar | 33892256 | 4-amino-MX,1TMS,isomer #1 | CC1=C(N[Si](C)(C)C)C(C)=C([N+](=O)[O-])C(C(C)(C)C)=C1[N+](=O)[O-] | 2369.2 | Standard polar | 33892256 | 4-amino-MX,2TMS,isomer #1 | CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C([N+](=O)[O-])C(C(C)(C)C)=C1[N+](=O)[O-] | 2141.7 | Semi standard non polar | 33892256 | 4-amino-MX,2TMS,isomer #1 | CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C([N+](=O)[O-])C(C(C)(C)C)=C1[N+](=O)[O-] | 2204.4 | Standard non polar | 33892256 | 4-amino-MX,2TMS,isomer #1 | CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C([N+](=O)[O-])C(C(C)(C)C)=C1[N+](=O)[O-] | 2297.9 | Standard polar | 33892256 | 4-amino-MX,1TBDMS,isomer #1 | CC1=C(N[Si](C)(C)C(C)(C)C)C(C)=C([N+](=O)[O-])C(C(C)(C)C)=C1[N+](=O)[O-] | 2310.6 | Semi standard non polar | 33892256 | 4-amino-MX,1TBDMS,isomer #1 | CC1=C(N[Si](C)(C)C(C)(C)C)C(C)=C([N+](=O)[O-])C(C(C)(C)C)=C1[N+](=O)[O-] | 2301.7 | Standard non polar | 33892256 | 4-amino-MX,1TBDMS,isomer #1 | CC1=C(N[Si](C)(C)C(C)(C)C)C(C)=C([N+](=O)[O-])C(C(C)(C)C)=C1[N+](=O)[O-] | 2498.8 | Standard polar | 33892256 | 4-amino-MX,2TBDMS,isomer #1 | CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C([N+](=O)[O-])C(C(C)(C)C)=C1[N+](=O)[O-] | 2544.9 | Semi standard non polar | 33892256 | 4-amino-MX,2TBDMS,isomer #1 | CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C([N+](=O)[O-])C(C(C)(C)C)=C1[N+](=O)[O-] | 2624.7 | Standard non polar | 33892256 | 4-amino-MX,2TBDMS,isomer #1 | CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C([N+](=O)[O-])C(C(C)(C)C)=C1[N+](=O)[O-] | 2493.3 | Standard polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 4-amino-MX GC-MS (Non-derivatized) - 70eV, Positive | splash10-0nt9-4590000000-48c1d31e6999d31e4eb4 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-amino-MX GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-amino-MX GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-MX 10V, Positive-QTOF | splash10-014i-0090000000-450f104bff02debf0a21 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-MX 20V, Positive-QTOF | splash10-03di-0190000000-effe4d21635ef7b010d6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-MX 40V, Positive-QTOF | splash10-0udi-5590000000-2801f2e37120e1e68663 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-MX 10V, Negative-QTOF | splash10-014i-0090000000-3d299e313dae5fe856af | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-MX 20V, Negative-QTOF | splash10-014i-0090000000-623d9e83fb022a141313 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-MX 40V, Negative-QTOF | splash10-014i-2090000000-d702bf555851221db050 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-MX 10V, Positive-QTOF | splash10-014i-0090000000-f0d3df08236cf523c196 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-MX 20V, Positive-QTOF | splash10-014i-0090000000-8ba3fbae64a7309cfd5c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-MX 40V, Positive-QTOF | splash10-0gb9-4950000000-224a7592e93b2d91aa67 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-MX 10V, Negative-QTOF | splash10-014i-0090000000-5f1cf423601263fc4630 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-MX 20V, Negative-QTOF | splash10-0002-9430000000-4193bf4dc424d85a9d74 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-MX 40V, Negative-QTOF | splash10-0002-9000000000-a0441e6336543cb88423 | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Cytoplasm
- Membrane (predicted from logP)
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Biospecimen Locations | |
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Tissue Locations | |
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Pathways | |
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Normal Concentrations |
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Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Normal | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 184815 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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