Record Information |
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Version | 2.0 |
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Created at | 2024-05-28 15:45:35 UTC |
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Updated at | 2024-09-03 04:21:54 UTC |
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NP-MRD ID | NP0333305 |
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Natural Product DOI | https://doi.org/10.57994/2662 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Cumidine |
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Description | Iso-nLc8Cer, also known as cumidine or 4-aminocumene, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. Iso-nLc8Cer is a strong basic compound (based on its pKa). It was first documented in 2002 (PMID: 11838430). A substituted aniline carrying an isopropyl group at position 4 (PMID: 19836052) (PMID: 21110068). |
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Structure | InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 |
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Synonyms | Value | Source |
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4-(1-Methylethyl)aniline | ChEBI | 4-Amino-1-isopropylbenzene | ChEBI | 4-Aminocumene | ChEBI | Cumidine | ChEBI | p-Cumidine | ChEBI |
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Chemical Formula | C9H13N |
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Average Mass | 135.2062 Da |
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Monoisotopic Mass | 135.10480 Da |
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IUPAC Name | 4-(propan-2-yl)aniline |
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Traditional Name | para-isopropylaniline |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=CC=C(N)C=C1 |
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InChI Identifier | InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 |
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InChI Key | LRTFPLFDLJYEKT-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental) | ztmnb@umsystem.edu | Sumner lab, University of Missouri | Zach Tretter | 2024-05-28 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, experimental) | ztmnb@umsystem.edu | Sumner lab, University of Missouri | Zach Tretter | 2024-05-28 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene 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 | Cumenes |
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Direct Parent | Cumenes |
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Alternative Parents | |
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Substituents | - Phenylpropane
- Cumene
- Aniline or substituted anilines
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Amine
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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External Links |
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HMDB ID | HMDB0062481 |
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DrugBank ID | DB02114 |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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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 | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 7464 |
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PDB ID | Not Available |
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ChEBI ID | 43405 |
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Good Scents ID | Not Available |
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References |
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General References | - Tixier C, Sancelme M, Ait-Aissa S, Widehem P, Bonnemoy F, Cuer A, Truffaut N, Veschambre H: Biotransformation of phenylurea herbicides by a soil bacterial strain, Arthrobacter sp. N2: structure, ecotoxicity and fate of diuron metabolite with soil fungi. Chemosphere. 2002 Jan;46(4):519-26. doi: 10.1016/s0045-6535(01)00193-x. [PubMed:11838430 ]
- Hussain S, Sorensen SR, Devers-Lamrani M, El-Sebai T, Martin-Laurent F: Characterization of an isoproturon mineralizing bacterial culture enriched from a French agricultural soil. Chemosphere. 2009 Nov;77(8):1052-9. doi: 10.1016/j.chemosphere.2009.09.020. Epub 2009 Oct 15. [PubMed:19836052 ]
- Hussain S, Devers-Lamrani M, El Azhari N, Martin-Laurent F: Isolation and characterization of an isoproturon mineralizing Sphingomonas sp. strain SH from a French agricultural soil. Biodegradation. 2011 Jun;22(3):637-50. doi: 10.1007/s10532-010-9437-x. Epub 2010 Nov 26. [PubMed:21110068 ]
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