| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:23:30 UTC |
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| Update Date | 2016-11-09 01:23:00 UTC |
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| Accession Number | CHEM043878 |
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| Identification |
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| Common Name | Nortilidine |
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| Class | Small Molecule |
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| Description | An ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate that is ent-dextilidine in which one of the methyl groups attached to the nitrogen is replaced by hydrogen. ent-Dextilidine is metabolised to (1R,2S)-nortilidine by the liver. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| (-)-Nortilidine | ChEBI | | (1R,2S)-(-)-Nortilidine | ChEBI | | Ethyl trans-(-)-2-(methylamino)-1-phenyl-3-cyclohexene-1-carboxylate | ChEBI | | Ethyl trans-(-)-2-(methylamino)-1-phenyl-3-cyclohexene-1-carboxylic acid | Generator | | Nortilidine, trans-(+)-isomer | MeSH | | Nortilidine, (1-S-trans)-isomer | MeSH | | Nortilidine, (trans)-isomer | MeSH | | Nortilidine | MeSH |
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| Chemical Formula | C16H21NO2 |
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| Average Molecular Mass | 259.349 g/mol |
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| Monoisotopic Mass | 259.157 g/mol |
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| CAS Registry Number | 38677-94-0 |
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| IUPAC Name | ethyl (1R,2S)-2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate |
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| Traditional Name | nortilidine |
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| SMILES | [H][C@]1(NC)C=CCC[C@@]1(C(=O)OCC)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C16H21NO2/c1-3-19-15(18)16(13-9-5-4-6-10-13)12-8-7-11-14(16)17-2/h4-7,9-11,14,17H,3,8,12H2,1-2H3/t14-,16+/m0/s1 |
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| InChI Key | PDJZPNKVLDWEKI-GOEBONIOSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Beta amino acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Beta amino acid or derivatives
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid ester
- Secondary aliphatic amine
- Monocarboxylic acid or derivatives
- Secondary amine
- Amine
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | - ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate (CHEBI:77841 )
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0190000000-68158782d3370e859909 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03ds-9440000000-e1e0e092ef7946291769 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-100d-9410000000-82a17182ce1839eb2d04 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0290000000-a042efd2bcbf77da19b6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-1790000000-34828bd487de03eb7972 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052u-7900000000-e639e203cc9671e2b2af | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | 77841 |
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| PubChem Compound ID | 162321 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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