Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:06:07 UTC |
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Update Date | 2021-09-26 22:54:54 UTC |
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HMDB ID | HMDB0246062 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3,5-Dimethylaniline |
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Description | 3,5-Dimethylaniline, also known as 3,5-dma CPD, belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions. Based on a literature review a significant number of articles have been published on 3,5-Dimethylaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,5-dimethylaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,5-Dimethylaniline is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3 |
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Synonyms | Value | Source |
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3,5-DMA CPD | HMDB |
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Chemical Formula | C8H11N |
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Average Molecular Weight | 121.183 |
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Monoisotopic Molecular Weight | 121.089149358 |
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IUPAC Name | 3,5-dimethylaniline |
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Traditional Name | 3,5-dimethylaniline |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(N)=CC(C)=C1 |
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InChI Identifier | InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3 |
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InChI Key | MKARNSWMMBGSHX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions. |
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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 | Xylenes |
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Direct Parent | m-Xylenes |
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Alternative Parents | |
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Substituents | - M-xylene
- Aniline or substituted anilines
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Amine
- 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 | |
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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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3,5-Dimethylaniline,1TMS,isomer #1 | CC1=CC(C)=CC(N[Si](C)(C)C)=C1 | 1315.4 | Semi standard non polar | 33892256 | 3,5-Dimethylaniline,1TMS,isomer #1 | CC1=CC(C)=CC(N[Si](C)(C)C)=C1 | 1360.3 | Standard non polar | 33892256 | 3,5-Dimethylaniline,1TMS,isomer #1 | CC1=CC(C)=CC(N[Si](C)(C)C)=C1 | 1519.6 | Standard polar | 33892256 | 3,5-Dimethylaniline,2TMS,isomer #1 | CC1=CC(C)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1 | 1365.0 | Semi standard non polar | 33892256 | 3,5-Dimethylaniline,2TMS,isomer #1 | CC1=CC(C)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1 | 1464.2 | Standard non polar | 33892256 | 3,5-Dimethylaniline,2TMS,isomer #1 | CC1=CC(C)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1 | 1531.6 | Standard polar | 33892256 | 3,5-Dimethylaniline,1TBDMS,isomer #1 | CC1=CC(C)=CC(N[Si](C)(C)C(C)(C)C)=C1 | 1567.9 | Semi standard non polar | 33892256 | 3,5-Dimethylaniline,1TBDMS,isomer #1 | CC1=CC(C)=CC(N[Si](C)(C)C(C)(C)C)=C1 | 1541.7 | Standard non polar | 33892256 | 3,5-Dimethylaniline,1TBDMS,isomer #1 | CC1=CC(C)=CC(N[Si](C)(C)C(C)(C)C)=C1 | 1706.7 | Standard polar | 33892256 | 3,5-Dimethylaniline,2TBDMS,isomer #1 | CC1=CC(C)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 1797.6 | Semi standard non polar | 33892256 | 3,5-Dimethylaniline,2TBDMS,isomer #1 | CC1=CC(C)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 1868.1 | Standard non polar | 33892256 | 3,5-Dimethylaniline,2TBDMS,isomer #1 | CC1=CC(C)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 1786.6 | Standard polar | 33892256 |
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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 - 3,5-Dimethylaniline GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-1900000000-a5d46965763a9b22dbc2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,5-Dimethylaniline 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 - 3,5-Dimethylaniline 10V, Positive-QTOF | splash10-00di-0900000000-59debdf263ab4bdb7eb1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylaniline 20V, Positive-QTOF | splash10-00di-0900000000-c7bc5b2767a7e112c087 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylaniline 40V, Positive-QTOF | splash10-05fr-4900000000-36a4d9ad4f2cc9cf9d89 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylaniline 10V, Negative-QTOF | splash10-00di-0900000000-f1bf46957e9b34eb2d02 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylaniline 20V, Negative-QTOF | splash10-00di-0900000000-3338f7a5e42d24a9f0d0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylaniline 40V, Negative-QTOF | splash10-00di-3900000000-5bdc45752abc10b1780c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylaniline 10V, Positive-QTOF | splash10-05fr-0900000000-f2a1f19c230d9d021bca | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylaniline 20V, Positive-QTOF | splash10-0a4i-2900000000-565a7ca18759f6bc40f5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylaniline 40V, Positive-QTOF | splash10-0ar0-9100000000-29fd5570b5b79a3b196c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylaniline 10V, Negative-QTOF | splash10-00di-0900000000-300e5678301fe5e998c4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylaniline 20V, Negative-QTOF | splash10-00di-0900000000-711b542e2131ab7281a5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylaniline 40V, Negative-QTOF | splash10-03k9-9700000000-1240bb3e7e248b173053 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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