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 22:07:59 UTC |
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Update Date | 2021-09-26 22:53:11 UTC |
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HMDB ID | HMDB0245020 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Aminoindan |
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Description | 2-Aminoindan belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Based on a literature review very few articles have been published on 2-Aminoindan. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-aminoindan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Aminoindan 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/C9H11N/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6,10H2 |
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Synonyms | Value | Source |
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2-Aminoindan hydrochloride | HMDB | 2-Aminoindane | HMDB |
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Chemical Formula | C9H11N |
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Average Molecular Weight | 133.194 |
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Monoisotopic Molecular Weight | 133.089149358 |
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IUPAC Name | 2,3-dihydro-1H-inden-2-amine |
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Traditional Name | 2-aminoindane |
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CAS Registry Number | Not Available |
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SMILES | NC1CC2=CC=CC=C2C1 |
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InChI Identifier | InChI=1S/C9H11N/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6,10H2 |
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InChI Key | LMHHFZAXSANGGM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Indanes |
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Sub Class | Not Available |
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Direct Parent | Indanes |
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Alternative Parents | |
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Substituents | - Indane
- Aralkylamine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Primary aliphatic amine
- Amine
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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2-Aminoindan,1TMS,isomer #1 | C[Si](C)(C)NC1CC2=CC=CC=C2C1 | 1446.8 | Semi standard non polar | 33892256 | 2-Aminoindan,1TMS,isomer #1 | C[Si](C)(C)NC1CC2=CC=CC=C2C1 | 1404.8 | Standard non polar | 33892256 | 2-Aminoindan,1TMS,isomer #1 | C[Si](C)(C)NC1CC2=CC=CC=C2C1 | 1753.6 | Standard polar | 33892256 | 2-Aminoindan,2TMS,isomer #1 | C[Si](C)(C)N(C1CC2=CC=CC=C2C1)[Si](C)(C)C | 1640.2 | Semi standard non polar | 33892256 | 2-Aminoindan,2TMS,isomer #1 | C[Si](C)(C)N(C1CC2=CC=CC=C2C1)[Si](C)(C)C | 1618.3 | Standard non polar | 33892256 | 2-Aminoindan,2TMS,isomer #1 | C[Si](C)(C)N(C1CC2=CC=CC=C2C1)[Si](C)(C)C | 1850.6 | Standard polar | 33892256 | 2-Aminoindan,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1CC2=CC=CC=C2C1 | 1691.6 | Semi standard non polar | 33892256 | 2-Aminoindan,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1CC2=CC=CC=C2C1 | 1685.3 | Standard non polar | 33892256 | 2-Aminoindan,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1CC2=CC=CC=C2C1 | 1929.1 | Standard polar | 33892256 | 2-Aminoindan,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1CC2=CC=CC=C2C1)[Si](C)(C)C(C)(C)C | 2066.2 | Semi standard non polar | 33892256 | 2-Aminoindan,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1CC2=CC=CC=C2C1)[Si](C)(C)C(C)(C)C | 2140.8 | Standard non polar | 33892256 | 2-Aminoindan,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1CC2=CC=CC=C2C1)[Si](C)(C)C(C)(C)C | 2039.6 | 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 - 2-Aminoindan GC-MS (Non-derivatized) - 70eV, Positive | splash10-00lr-2900000000-0983476323d186894380 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Aminoindan 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 - 2-Aminoindan 10V, Positive-QTOF | splash10-00lr-0900000000-d1e152fb981208c658bb | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoindan 20V, Positive-QTOF | splash10-00lr-0900000000-39545567bed7b581c3bf | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoindan 40V, Positive-QTOF | splash10-0ldr-7900000000-bc777e68371596e723b1 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoindan 10V, Negative-QTOF | splash10-001i-0900000000-fcb8504b107358198813 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoindan 20V, Negative-QTOF | splash10-001i-0900000000-2c96165b326ab540ce19 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoindan 40V, Negative-QTOF | splash10-00lu-5900000000-34e998438b05e07cfda5 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoindan 10V, Positive-QTOF | splash10-014i-2900000000-b7e356e3fc22a28942b7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoindan 20V, Positive-QTOF | splash10-014l-7900000000-aca3a9b9b7730421dd62 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoindan 40V, Positive-QTOF | splash10-002f-9200000000-5643871b9272ec5fc543 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoindan 10V, Negative-QTOF | splash10-014i-0900000000-cd13b60cb7435bf63e5e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoindan 20V, Negative-QTOF | splash10-001i-0900000000-d9a850cddc382e7ef12b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoindan 40V, Negative-QTOF | splash10-014i-1900000000-8c60e3f2773da7cce0c4 | 2021-10-12 | 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) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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