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 23:20:41 UTC |
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Update Date | 2021-09-26 22:55:20 UTC |
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HMDB ID | HMDB0246317 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline |
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Description | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review a significant number of articles have been published on 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[(2s)-2-aminopropyl]-n,3-dimethylaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline 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/C11H18N2/c1-8-6-11(13-3)5-4-10(8)7-9(2)12/h4-6,9,13H,7,12H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C11H18N2 |
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Average Molecular Weight | 178.279 |
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Monoisotopic Molecular Weight | 178.146998588 |
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IUPAC Name | 4-(2-aminopropyl)-N,3-dimethylaniline |
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Traditional Name | 4-(2-aminopropyl)-N,3-dimethylaniline |
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CAS Registry Number | Not Available |
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SMILES | CNC1=CC(C)=C(CC(C)N)C=C1 |
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InChI Identifier | InChI=1S/C11H18N2/c1-8-6-11(13-3)5-4-10(8)7-9(2)12/h4-6,9,13H,7,12H2,1-3H3 |
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InChI Key | ADMXVTGQLULJGR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-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 | Amphetamines and derivatives |
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Alternative Parents | |
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Substituents | - Amphetamine or derivatives
- Phenylpropane
- Aminotoluene
- Phenylalkylamine
- Aniline or substituted anilines
- Aralkylamine
- Toluene
- Secondary aliphatic/aromatic amine
- Secondary amine
- Primary amine
- Hydrocarbon derivative
- Organonitrogen compound
- Primary aliphatic amine
- Organic nitrogen compound
- 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-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TMS,isomer #1 | CNC1=CC=C(CC(C)N[Si](C)(C)C)C(C)=C1 | 1761.3 | Semi standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TMS,isomer #1 | CNC1=CC=C(CC(C)N[Si](C)(C)C)C(C)=C1 | 1799.8 | Standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TMS,isomer #1 | CNC1=CC=C(CC(C)N[Si](C)(C)C)C(C)=C1 | 2109.1 | Standard polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TMS,isomer #2 | CC1=CC(N(C)[Si](C)(C)C)=CC=C1CC(C)N | 1683.1 | Semi standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TMS,isomer #2 | CC1=CC(N(C)[Si](C)(C)C)=CC=C1CC(C)N | 1836.4 | Standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TMS,isomer #2 | CC1=CC(N(C)[Si](C)(C)C)=CC=C1CC(C)N | 2130.8 | Standard polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TMS,isomer #1 | CC1=CC(N(C)[Si](C)(C)C)=CC=C1CC(C)N[Si](C)(C)C | 1771.5 | Semi standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TMS,isomer #1 | CC1=CC(N(C)[Si](C)(C)C)=CC=C1CC(C)N[Si](C)(C)C | 1892.8 | Standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TMS,isomer #1 | CC1=CC(N(C)[Si](C)(C)C)=CC=C1CC(C)N[Si](C)(C)C | 1929.7 | Standard polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TMS,isomer #2 | CNC1=CC=C(CC(C)N([Si](C)(C)C)[Si](C)(C)C)C(C)=C1 | 1944.3 | Semi standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TMS,isomer #2 | CNC1=CC=C(CC(C)N([Si](C)(C)C)[Si](C)(C)C)C(C)=C1 | 1982.9 | Standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TMS,isomer #2 | CNC1=CC=C(CC(C)N([Si](C)(C)C)[Si](C)(C)C)C(C)=C1 | 2139.8 | Standard polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,3TMS,isomer #1 | CC1=CC(N(C)[Si](C)(C)C)=CC=C1CC(C)N([Si](C)(C)C)[Si](C)(C)C | 1959.6 | Semi standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,3TMS,isomer #1 | CC1=CC(N(C)[Si](C)(C)C)=CC=C1CC(C)N([Si](C)(C)C)[Si](C)(C)C | 2054.5 | Standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,3TMS,isomer #1 | CC1=CC(N(C)[Si](C)(C)C)=CC=C1CC(C)N([Si](C)(C)C)[Si](C)(C)C | 1969.1 | Standard polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TBDMS,isomer #1 | CNC1=CC=C(CC(C)N[Si](C)(C)C(C)(C)C)C(C)=C1 | 2023.1 | Semi standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TBDMS,isomer #1 | CNC1=CC=C(CC(C)N[Si](C)(C)C(C)(C)C)C(C)=C1 | 1997.6 | Standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TBDMS,isomer #1 | CNC1=CC=C(CC(C)N[Si](C)(C)C(C)(C)C)C(C)=C1 | 2231.9 | Standard polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TBDMS,isomer #2 | CC1=CC(N(C)[Si](C)(C)C(C)(C)C)=CC=C1CC(C)N | 1898.8 | Semi standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TBDMS,isomer #2 | CC1=CC(N(C)[Si](C)(C)C(C)(C)C)=CC=C1CC(C)N | 2024.8 | Standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TBDMS,isomer #2 | CC1=CC(N(C)[Si](C)(C)C(C)(C)C)=CC=C1CC(C)N | 2254.6 | Standard polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TBDMS,isomer #1 | CC1=CC(N(C)[Si](C)(C)C(C)(C)C)=CC=C1CC(C)N[Si](C)(C)C(C)(C)C | 2234.8 | Semi standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TBDMS,isomer #1 | CC1=CC(N(C)[Si](C)(C)C(C)(C)C)=CC=C1CC(C)N[Si](C)(C)C(C)(C)C | 2294.3 | Standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TBDMS,isomer #1 | CC1=CC(N(C)[Si](C)(C)C(C)(C)C)=CC=C1CC(C)N[Si](C)(C)C(C)(C)C | 2211.5 | Standard polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TBDMS,isomer #2 | CNC1=CC=C(CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C1 | 2411.8 | Semi standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TBDMS,isomer #2 | CNC1=CC=C(CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C1 | 2387.3 | Standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TBDMS,isomer #2 | CNC1=CC=C(CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C1 | 2321.5 | Standard polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,3TBDMS,isomer #1 | CC1=CC(N(C)[Si](C)(C)C(C)(C)C)=CC=C1CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2649.4 | Semi standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,3TBDMS,isomer #1 | CC1=CC(N(C)[Si](C)(C)C(C)(C)C)=CC=C1CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2640.1 | Standard non polar | 33892256 | 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,3TBDMS,isomer #1 | CC1=CC(N(C)[Si](C)(C)C(C)(C)C)=CC=C1CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2316.8 | 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-[(2S)-2-Aminopropyl]-N,3-dimethylaniline GC-MS (Non-derivatized) - 70eV, Positive | splash10-01ox-8900000000-b8dafc8581744d1f4e2b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline 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-[(2S)-2-Aminopropyl]-N,3-dimethylaniline 10V, Positive-QTOF | splash10-004i-0900000000-e83a36ac5f209c056c46 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline 20V, Positive-QTOF | splash10-0230-0900000000-c50034339ca91d4ec41c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline 40V, Positive-QTOF | splash10-0gi3-5900000000-24f1649b314a8ec6352f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline 10V, Negative-QTOF | splash10-004i-0900000000-afda527363681e7c2656 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline 20V, Negative-QTOF | splash10-003r-0900000000-a3345e50d1527764d724 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline 40V, Negative-QTOF | splash10-014i-1900000000-91a94e5e2e21bf6b8704 | 2021-10-12 | Wishart Lab | View Spectrum |
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