Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 14:48:05 UTC |
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Update Date | 2021-09-26 23:09:51 UTC |
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HMDB ID | HMDB0255222 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-Phenethylacetamide |
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Description | N-acetylphenylethylamine, also known as N-(2-phenylethyl)-acetamide or acetamide, N-phenethyl, belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine. N-acetylphenylethylamine is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N-phenethylacetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Phenethylacetamide 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/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12) |
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Synonyms | Value | Source |
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N-(2-Phenylethyl)-acetamide | ChEBI | N-(2-Phenylethyl)acetamide | ChEBI | N-Acetylphenethylamine | ChEBI | N-beta-Phenylethylacetamide | ChEBI | N-Phenethylacetamide | ChEBI | N-Acetyl-2-phenylethylamine | Kegg | N-b-Phenylethylacetamide | Generator | N-Β-phenylethylacetamide | Generator | Acetamide, N-phenethyl | MeSH | N-Acetylphenylethylamine | KEGG |
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Chemical Formula | C10H13NO |
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Average Molecular Weight | 163.22 |
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Monoisotopic Molecular Weight | 163.099714043 |
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IUPAC Name | N-(2-phenylethyl)acetamide |
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Traditional Name | N-(2-phenylethyl)acetamide |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)NCCC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12) |
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InChI Key | MODKMHXGCGKTLE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | N-acetyl-2-arylethylamines |
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Alternative Parents | |
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Substituents | - N-acetyl-2-arylethylamine
- Benzenoid
- Monocyclic benzene moiety
- Secondary carboxylic acid amide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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N-Phenethylacetamide,1TMS,isomer #1 | CC(=O)N(CCC1=CC=CC=C1)[Si](C)(C)C | 1520.5 | Semi standard non polar | 33892256 | N-Phenethylacetamide,1TMS,isomer #1 | CC(=O)N(CCC1=CC=CC=C1)[Si](C)(C)C | 1639.5 | Standard non polar | 33892256 | N-Phenethylacetamide,1TMS,isomer #1 | CC(=O)N(CCC1=CC=CC=C1)[Si](C)(C)C | 1911.2 | Standard polar | 33892256 | N-Phenethylacetamide,1TBDMS,isomer #1 | CC(=O)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 1757.7 | Semi standard non polar | 33892256 | N-Phenethylacetamide,1TBDMS,isomer #1 | CC(=O)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 1863.5 | Standard non polar | 33892256 | N-Phenethylacetamide,1TBDMS,isomer #1 | CC(=O)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 2044.3 | 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 - N-Phenethylacetamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9300000000-1dddf7d1f7193feedf93 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Phenethylacetamide 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - N-Phenethylacetamide 10V, Positive-QTOF | splash10-0a4i-0900000000-e78f9dbb4a1e965b0ade | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N-Phenethylacetamide 20V, Positive-QTOF | splash10-0a4i-0900000000-4e8b09ca069b00ede211 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N-Phenethylacetamide 40V, Positive-QTOF | splash10-0a4i-0900000000-c82421f311166e4f4ddc | 2021-09-20 | HMDB team, MONA | View Spectrum |
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