Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-10-09 08:40:47 UTC |
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Update Date | 2019-10-04 15:56:30 UTC |
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HMDB ID | HMDB0168957 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Allylamine |
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Description | Allylamine, also known as 3-aminopropylene or prop-2-en-1-amine, is classified as a monoalkylamine. Monoalkylamines are organic compounds containing an primary aliphatic amine group. Allylamine is soluble (in water) and a very strong basic compound (based on its pKa). Allylamine is a colorless liquid and is the simplest stable unsaturated amine. Allylamine is used to make pharmaceuticals and other chemicals. Allylamine, like other allyl derivatives is a lachrymator and skin irritant. |
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Structure | InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2 |
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Synonyms | Value | Source |
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3 Aminopropylene | HMDB | 3-Aminopropylene | HMDB |
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Chemical Formula | C3H7N |
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Average Molecular Weight | 57.0944 |
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Monoisotopic Molecular Weight | 57.057849229 |
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IUPAC Name | prop-2-en-1-amine |
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Traditional Name | allylamine |
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CAS Registry Number | Not Available |
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SMILES | NCC=C |
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InChI Identifier | InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2 |
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InChI Key | VVJKKWFAADXIJK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine 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 | Monoalkylamines |
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Alternative Parents | |
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Substituents | - Organopnictogen compound
- Hydrocarbon derivative
- Primary aliphatic amine
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | 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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Allylamine,1TMS,isomer #1 | C=CCN[Si](C)(C)C | 779.7 | Semi standard non polar | 33892256 | Allylamine,1TMS,isomer #1 | C=CCN[Si](C)(C)C | 782.1 | Standard non polar | 33892256 | Allylamine,1TMS,isomer #1 | C=CCN[Si](C)(C)C | 895.8 | Standard polar | 33892256 | Allylamine,2TMS,isomer #1 | C=CCN([Si](C)(C)C)[Si](C)(C)C | 1027.5 | Semi standard non polar | 33892256 | Allylamine,2TMS,isomer #1 | C=CCN([Si](C)(C)C)[Si](C)(C)C | 1020.2 | Standard non polar | 33892256 | Allylamine,2TMS,isomer #1 | C=CCN([Si](C)(C)C)[Si](C)(C)C | 1013.4 | Standard polar | 33892256 | Allylamine,1TBDMS,isomer #1 | C=CCN[Si](C)(C)C(C)(C)C | 1015.1 | Semi standard non polar | 33892256 | Allylamine,1TBDMS,isomer #1 | C=CCN[Si](C)(C)C(C)(C)C | 1010.1 | Standard non polar | 33892256 | Allylamine,1TBDMS,isomer #1 | C=CCN[Si](C)(C)C(C)(C)C | 1097.0 | Standard polar | 33892256 | Allylamine,2TBDMS,isomer #1 | C=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1436.5 | Semi standard non polar | 33892256 | Allylamine,2TBDMS,isomer #1 | C=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1425.8 | Standard non polar | 33892256 | Allylamine,2TBDMS,isomer #1 | C=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1283.3 | 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 - Allylamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-053u-9000000000-dd492b721e40168bc349 | 2018-04-09 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Allylamine 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 - Allylamine 10V, Positive-QTOF | splash10-0a4l-9000000000-54471765cf13b330b048 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allylamine 20V, Positive-QTOF | splash10-0006-9000000000-e9f3bc826fff1fc8b8a8 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allylamine 40V, Positive-QTOF | splash10-0006-9000000000-15d9a173fc408a654564 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allylamine 10V, Negative-QTOF | splash10-0a4i-9000000000-1a01e5e42908866128e6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allylamine 20V, Negative-QTOF | splash10-0a4i-9000000000-0c28c6b8a62cce081f63 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allylamine 40V, Negative-QTOF | splash10-000i-9000000000-9b9377cebd65e342f888 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allylamine 10V, Positive-QTOF | splash10-0006-9000000000-b5541f0be053a5c615f3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allylamine 20V, Positive-QTOF | splash10-0006-9000000000-5a0f73206eec5978645d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allylamine 40V, Positive-QTOF | splash10-0006-9000000000-08e13551cdf4703e3339 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allylamine 10V, Negative-QTOF | splash10-0a4i-9000000000-6476eb1ab37f3ee1988b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allylamine 20V, Negative-QTOF | splash10-0a4i-9000000000-6476eb1ab37f3ee1988b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Allylamine 40V, Negative-QTOF | splash10-0a4r-9000000000-77c6c57ba68ee0e0bd8a | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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