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 23:31:22 UTC |
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Update Date | 2022-09-22 17:44:20 UTC |
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HMDB ID | HMDB0246505 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Methylbenzylamine |
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Description | 4-Methylbenzylamine belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. Based on a literature review a small amount of articles have been published on 4-Methylbenzylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methylbenzylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methylbenzylamine 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/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3 |
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Synonyms | Value | Source |
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4-Methylbenzylamine hydrochloride | MeSH | 4-Methyl-benzylamine | ChEMBL | P-Tolylmethanamine | ChEMBL |
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Chemical Formula | C8H11N |
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Average Molecular Weight | 121.1796 |
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Monoisotopic Molecular Weight | 121.089149357 |
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IUPAC Name | (4-methylphenyl)methanamine |
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Traditional Name | benzenemethanamine, 4-methyl- |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC=C(CN)C=C1 |
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InChI Identifier | InChI=1S/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3 |
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InChI Key | HMTSWYPNXFHGEP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. |
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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 | Phenylmethylamines |
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Direct Parent | Phenylmethylamines |
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Alternative Parents | |
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Substituents | - Phenylmethylamine
- Benzylamine
- Aralkylamine
- Toluene
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Primary aliphatic amine
- 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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4-Methylbenzylamine,1TMS,isomer #1 | CC1=CC=C(CN[Si](C)(C)C)C=C1 | 1319.6 | Semi standard non polar | 33892256 | 4-Methylbenzylamine,1TMS,isomer #1 | CC1=CC=C(CN[Si](C)(C)C)C=C1 | 1280.7 | Standard non polar | 33892256 | 4-Methylbenzylamine,1TMS,isomer #1 | CC1=CC=C(CN[Si](C)(C)C)C=C1 | 1527.0 | Standard polar | 33892256 | 4-Methylbenzylamine,2TMS,isomer #1 | CC1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1 | 1525.7 | Semi standard non polar | 33892256 | 4-Methylbenzylamine,2TMS,isomer #1 | CC1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1 | 1497.2 | Standard non polar | 33892256 | 4-Methylbenzylamine,2TMS,isomer #1 | CC1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1 | 1559.5 | Standard polar | 33892256 | 4-Methylbenzylamine,1TBDMS,isomer #1 | CC1=CC=C(CN[Si](C)(C)C(C)(C)C)C=C1 | 1543.5 | Semi standard non polar | 33892256 | 4-Methylbenzylamine,1TBDMS,isomer #1 | CC1=CC=C(CN[Si](C)(C)C(C)(C)C)C=C1 | 1512.5 | Standard non polar | 33892256 | 4-Methylbenzylamine,1TBDMS,isomer #1 | CC1=CC=C(CN[Si](C)(C)C(C)(C)C)C=C1 | 1688.2 | Standard polar | 33892256 | 4-Methylbenzylamine,2TBDMS,isomer #1 | CC1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 1920.2 | Semi standard non polar | 33892256 | 4-Methylbenzylamine,2TBDMS,isomer #1 | CC1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 1906.2 | Standard non polar | 33892256 | 4-Methylbenzylamine,2TBDMS,isomer #1 | CC1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 1824.9 | 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 - 4-Methylbenzylamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fu-9600000000-181583638a0546f419e5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methylbenzylamine 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-Methylbenzylamine 10V, Positive-QTOF | splash10-0a4i-0900000000-103b62e26ba8420e458f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylbenzylamine 20V, Positive-QTOF | splash10-0a6r-9500000000-f70b39e2c186dfa071d7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylbenzylamine 40V, Positive-QTOF | splash10-002f-9200000000-c179aed1ef38ee42dcf0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylbenzylamine 10V, Negative-QTOF | splash10-00di-0900000000-300e5678301fe5e998c4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylbenzylamine 20V, Negative-QTOF | splash10-00dl-4900000000-77300039fec574c0f15e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylbenzylamine 40V, Negative-QTOF | splash10-0uxu-5900000000-95aec433b6ecbfc29b4d | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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 | 1H NMR Spectrum (1D, 1000 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 | 13C NMR Spectrum (1D, 200 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 | 1H NMR Spectrum (1D, 300 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 | 13C 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 | 1H NMR Spectrum (1D, 600 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, 700 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 | 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 | 13C NMR Spectrum (1D, 900 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 |
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