Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-11-21 17:42:34 UTC |
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Update Date | 2022-03-07 03:18:14 UTC |
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HMDB ID | HMDB0240241 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Thenyldiamine |
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Description | Thenyldiamine belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. In humans, thenyldiamine is involved in the metabolic disorder called thenyldiamine h1-antihistamine action pathway. Thenyldiamine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Thenyldiamine. |
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Structure | CN(C)CCN(CC1=CSC=C1)C1=CC=CC=N1 InChI=1S/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3 |
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Synonyms | Value | Source |
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Dethylandiamine | HMDB | Tenfidil | HMDB | Thefanil | HMDB | Thenfadil | HMDB | WIN 2848 | HMDB | Thenyldiamine | HMDB | 2-((2-Dimethylaminoethyl)-3-thenylamino)pyridine | MeSH, HMDB |
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Chemical Formula | C14H19N3S |
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Average Molecular Weight | 261.39 |
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Monoisotopic Molecular Weight | 261.129968798 |
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IUPAC Name | N-[2-(dimethylamino)ethyl]-N-[(thiophen-3-yl)methyl]pyridin-2-amine |
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Traditional Name | thenyldiamine |
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CAS Registry Number | 91-79-2 |
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SMILES | CN(C)CCN(CC1=CSC=C1)C1=CC=CC=N1 |
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InChI Identifier | InChI=1S/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3 |
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InChI Key | RCGYDFVCAAKKNG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Amines |
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Direct Parent | Dialkylarylamines |
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Alternative Parents | |
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Substituents | - Dialkylarylamine
- Aminopyridine
- Imidolactam
- Pyridine
- Heteroaromatic compound
- Thiophene
- Tertiary aliphatic amine
- Azacycle
- Organoheterocyclic compound
- Organopnictogen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | Not Available |
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Process | |
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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 IndicesUnderivatized |
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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 - Thenyldiamine 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 - Thenyldiamine 10V, Negative-QTOF | splash10-03di-0190000000-32bcfaf204b932d61f13 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thenyldiamine 20V, Negative-QTOF | splash10-03dr-1690000000-847070ffce515e69e1e2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thenyldiamine 40V, Negative-QTOF | splash10-0a4i-9600000000-f526013e47a86d23697d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thenyldiamine 10V, Negative-QTOF | splash10-03di-0190000000-d045849319f83236a019 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thenyldiamine 20V, Negative-QTOF | splash10-000i-1910000000-b54075c3682cedbcce74 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thenyldiamine 40V, Negative-QTOF | splash10-0019-4900000000-d7edd5d8a584fb16afe4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thenyldiamine 10V, Positive-QTOF | splash10-03di-2090000000-7a0484fc12e8bfaae9f0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thenyldiamine 20V, Positive-QTOF | splash10-00xr-8290000000-8bd669375a61ed453735 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thenyldiamine 40V, Positive-QTOF | splash10-0229-9800000000-1131cb1fceb5933f4e59 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thenyldiamine 10V, Positive-QTOF | splash10-03di-0090000000-459dc8d4959d8ddcb7af | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thenyldiamine 20V, Positive-QTOF | splash10-03xs-4090000000-fc7cf20845cd84ac3b93 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thenyldiamine 40V, Positive-QTOF | splash10-0a4i-9200000000-24001f671e45d0b5f19b | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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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 | 6799 |
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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 | Thenyldiamine |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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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 | - Bharadwaj PR, Bates KA, Porter T, Teimouri E, Perry G, Steele JW, Gandy S, Groth D, Martins RN, Verdile G: Latrepirdine: molecular mechanisms underlying potential therapeutic roles in Alzheimer's and other neurodegenerative diseases. Transl Psychiatry. 2013 Dec 3;3:e332. doi: 10.1038/tp.2013.97. [PubMed:24301650 ]
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