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 20:04:30 UTC |
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Update Date | 2021-09-26 23:15:25 UTC |
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HMDB ID | HMDB0258472 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine |
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Description | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine, also known as 2-(2,6-diethylphenylamino)-2-imidazolidine or ST 91, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review very few articles have been published on N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2,6-diethylphenyl)-4,5-dihydro-1h-imidazol-2-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine 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 | CCC1=CC=CC(CC)=C1NC1=NCCN1 InChI=1S/C13H19N3/c1-3-10-6-5-7-11(4-2)12(10)16-13-14-8-9-15-13/h5-7H,3-4,8-9H2,1-2H3,(H2,14,15,16) |
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Synonyms | Value | Source |
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2-(2,6-Diethylphenylamino)-2-imidazolidine | HMDB | 2-(2,6-Diethylphenylamino)-2-imidazolidine hydrochloride | HMDB | 2-(2,6-Diethylphenylamino)-2-imidazolidine monohydrochloride | HMDB | 2-(2,6-Diethylphenylamino)-2-imidazolidine nitrate | HMDB | ST 91 | HMDB | ST-91 | MeSH |
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Chemical Formula | C13H19N3 |
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Average Molecular Weight | 217.316 |
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Monoisotopic Molecular Weight | 217.157897624 |
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IUPAC Name | N-(2,6-diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine |
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Traditional Name | N-(2,6-diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine |
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CAS Registry Number | Not Available |
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SMILES | CCC1=CC=CC(CC)=C1NC1=NCCN1 |
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InChI Identifier | InChI=1S/C13H19N3/c1-3-10-6-5-7-11(4-2)12(10)16-13-14-8-9-15-13/h5-7H,3-4,8-9H2,1-2H3,(H2,14,15,16) |
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InChI Key | IALHTUPVRAQZFI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. |
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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 | Aniline and substituted anilines |
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Direct Parent | Aniline and substituted anilines |
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Alternative Parents | |
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Substituents | - Aniline or substituted anilines
- 2-imidazoline
- Guanidine
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- 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 | |
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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 | | Show more...
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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-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TMS,isomer #1 | CCC1=CC=CC(CC)=C1N(C1=NCCN1)[Si](C)(C)C | 2110.3 | Semi standard non polar | 33892256 | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TMS,isomer #1 | CCC1=CC=CC(CC)=C1N(C1=NCCN1)[Si](C)(C)C | 1900.2 | Standard non polar | 33892256 | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TMS,isomer #1 | CCC1=CC=CC(CC)=C1N(C1=NCCN1)[Si](C)(C)C | 3855.5 | Standard polar | 33892256 | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TMS,isomer #2 | CCC1=CC=CC(CC)=C1NC1=NCCN1[Si](C)(C)C | 2155.3 | Semi standard non polar | 33892256 | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TMS,isomer #2 | CCC1=CC=CC(CC)=C1NC1=NCCN1[Si](C)(C)C | 2002.2 | Standard non polar | 33892256 | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TMS,isomer #2 | CCC1=CC=CC(CC)=C1NC1=NCCN1[Si](C)(C)C | 3338.3 | Standard polar | 33892256 | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,2TMS,isomer #1 | CCC1=CC=CC(CC)=C1N(C1=NCCN1[Si](C)(C)C)[Si](C)(C)C | 2075.2 | Semi standard non polar | 33892256 | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,2TMS,isomer #1 | CCC1=CC=CC(CC)=C1N(C1=NCCN1[Si](C)(C)C)[Si](C)(C)C | 2042.2 | Standard non polar | 33892256 | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,2TMS,isomer #1 | CCC1=CC=CC(CC)=C1N(C1=NCCN1[Si](C)(C)C)[Si](C)(C)C | 2932.2 | Standard polar | 33892256 | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TBDMS,isomer #1 | CCC1=CC=CC(CC)=C1N(C1=NCCN1)[Si](C)(C)C(C)(C)C | 2273.2 | Semi standard non polar | 33892256 | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TBDMS,isomer #1 | CCC1=CC=CC(CC)=C1N(C1=NCCN1)[Si](C)(C)C(C)(C)C | 2126.9 | Standard non polar | 33892256 | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TBDMS,isomer #1 | CCC1=CC=CC(CC)=C1N(C1=NCCN1)[Si](C)(C)C(C)(C)C | 3913.1 | Standard polar | 33892256 | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TBDMS,isomer #2 | CCC1=CC=CC(CC)=C1NC1=NCCN1[Si](C)(C)C(C)(C)C | 2346.3 | Semi standard non polar | 33892256 | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TBDMS,isomer #2 | CCC1=CC=CC(CC)=C1NC1=NCCN1[Si](C)(C)C(C)(C)C | 2201.1 | Standard non polar | 33892256 | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TBDMS,isomer #2 | CCC1=CC=CC(CC)=C1NC1=NCCN1[Si](C)(C)C(C)(C)C | 3467.8 | Standard polar | 33892256 | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,2TBDMS,isomer #1 | CCC1=CC=CC(CC)=C1N(C1=NCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2441.9 | Semi standard non polar | 33892256 | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,2TBDMS,isomer #1 | CCC1=CC=CC(CC)=C1N(C1=NCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2419.4 | Standard non polar | 33892256 | N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,2TBDMS,isomer #1 | CCC1=CC=CC(CC)=C1N(C1=NCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3043.8 | Standard polar | 33892256 |
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