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 23:39:54 UTC |
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Update Date | 2021-09-26 22:55:51 UTC |
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HMDB ID | HMDB0246647 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Methoxy-N-methylbenzeneethanamine |
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Description | 4-Methoxy-N-methylbenzeneethanamine, also known as N-(4-methoxyphenethyl)methylamine or preparation 4880, belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. 4-Methoxy-N-methylbenzeneethanamine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 4-Methoxy-N-methylbenzeneethanamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methoxy-n-methylbenzeneethanamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methoxy-N-methylbenzeneethanamine 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/C10H15NO/c1-11-8-7-9-3-5-10(12-2)6-4-9/h3-6,11H,7-8H2,1-2H3 |
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Synonyms | Value | Source |
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4-Methoxy-N-methylphenethylamine | ChEBI | N-(4-Methoxyphenethyl)methylamine | ChEBI | N-(p-Methoxyphenethyl)methylamine | ChEBI | N-Methyl-p-methoxyphenethylamine | ChEBI | p-Methoxy-N-methylphenethylamine | ChEBI | p Methoxy N methylphenethylamine | HMDB | Agent 48-80 | HMDB | Compound 48 80 | HMDB | Preparation 4880 | HMDB | Compound 4880 | HMDB | Compound 48-80 | HMDB | Agent 48 80 | HMDB | Preparation 48-80 | HMDB | Agent 4880 | HMDB | Preparation 48 80 | HMDB | 4-Methoxy-N-methylbenzeneethanamine | ChEBI |
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Chemical Formula | C10H15NO |
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Average Molecular Weight | 165.236 |
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Monoisotopic Molecular Weight | 165.115364107 |
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IUPAC Name | [2-(4-methoxyphenyl)ethyl](methyl)amine |
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Traditional Name | [2-(4-methoxyphenyl)ethyl](methyl)amine |
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CAS Registry Number | Not Available |
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SMILES | CNCCC1=CC=C(OC)C=C1 |
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InChI Identifier | InChI=1S/C10H15NO/c1-11-8-7-9-3-5-10(12-2)6-4-9/h3-6,11H,7-8H2,1-2H3 |
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InChI Key | JCMWSVNNSPUNER-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. |
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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 | Phenethylamines |
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Direct Parent | Phenethylamines |
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Alternative Parents | |
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Substituents | - Phenethylamine
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Aralkylamine
- Secondary aliphatic amine
- Ether
- Secondary amine
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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-Methoxy-N-methylbenzeneethanamine,1TMS,isomer #1 | COC1=CC=C(CCN(C)[Si](C)(C)C)C=C1 | 1591.1 | Semi standard non polar | 33892256 | 4-Methoxy-N-methylbenzeneethanamine,1TMS,isomer #1 | COC1=CC=C(CCN(C)[Si](C)(C)C)C=C1 | 1618.9 | Standard non polar | 33892256 | 4-Methoxy-N-methylbenzeneethanamine,1TMS,isomer #1 | COC1=CC=C(CCN(C)[Si](C)(C)C)C=C1 | 1924.3 | Standard polar | 33892256 | 4-Methoxy-N-methylbenzeneethanamine,1TBDMS,isomer #1 | COC1=CC=C(CCN(C)[Si](C)(C)C(C)(C)C)C=C1 | 1833.7 | Semi standard non polar | 33892256 | 4-Methoxy-N-methylbenzeneethanamine,1TBDMS,isomer #1 | COC1=CC=C(CCN(C)[Si](C)(C)C(C)(C)C)C=C1 | 1858.2 | Standard non polar | 33892256 | 4-Methoxy-N-methylbenzeneethanamine,1TBDMS,isomer #1 | COC1=CC=C(CCN(C)[Si](C)(C)C(C)(C)C)C=C1 | 2056.8 | 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-Methoxy-N-methylbenzeneethanamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9300000000-fe5225f8ba8d3fd01b63 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methoxy-N-methylbenzeneethanamine 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-Methoxy-N-methylbenzeneethanamine 10V, Positive-QTOF | splash10-014r-0900000000-67ee1831de1568804e61 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-N-methylbenzeneethanamine 20V, Positive-QTOF | splash10-05n0-3900000000-7011f547002c8fd7f862 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-N-methylbenzeneethanamine 40V, Positive-QTOF | splash10-002f-9200000000-ec3c1a8fc710f13fb2ee | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-N-methylbenzeneethanamine 10V, Negative-QTOF | splash10-03di-0900000000-5a67776f4d9f6897ce74 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-N-methylbenzeneethanamine 20V, Negative-QTOF | splash10-03di-0900000000-2d3507acc1b2f817592f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-N-methylbenzeneethanamine 40V, Negative-QTOF | splash10-0ar3-9500000000-147dfefdf0c8150f99fd | 2021-10-12 | Wishart Lab | View Spectrum |
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