| Record Information |
|---|
| Version | 1.0 |
|---|
| Created at | 2020-04-27 16:37:57 UTC |
|---|
| Updated at | 2021-01-04 20:37:46 UTC |
|---|
| CannabisDB ID | CDB005611 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Cannabis Compound Identification |
|---|
| Common Name | 3-propyl-2-azanaphthalene |
|---|
| Description | 3-Propylisoquinoline, also known as 3-propyl-2-azanaphthalene, belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. 3-Propylisoquinoline is a moderately basic compound. 3-Propylisoquinoline is one of several structural isomers of propylisoquinoline which is substituted by one propyl group at different positions. 3-Propylisoquinoline is a propylated derivative of isoquinoline. 3-Propylisoquinoline is also classified as an alkylisoquinoline. Propylisoquinolines are found in marijuana smoke ( Ref:DOI ). 3-Propylisoquinoline is formed during the combustion of cannabis. |
|---|
| Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C12H13N |
|---|
| Average Molecular Weight | 171.24 |
|---|
| Monoisotopic Molecular Weight | 171.1048 |
|---|
| IUPAC Name | 3-propylisoquinoline |
|---|
| Traditional Name | 3-propylisoquinoline |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CCCC1=CC2=CC=CC=C2C=N1 |
|---|
| InChI Identifier | InChI=1S/C12H13N/c1-2-5-12-8-10-6-3-4-7-11(10)9-13-12/h3-4,6-9H,2,5H2,1H3 |
|---|
| InChI Key | PLHKUYTXTRSVJM-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Classification | Not classified |
|---|
| Ontology |
|---|
|
Not Available | | Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
|
|---|
| Predicted Properties | [] |
|---|
| Spectra |
|---|
| EI-MS/GC-MS | Not Available |
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| Pathways |
|---|
| Pathways | Not Available |
|---|
| Protein Targets |
|---|
| Enzymes | Not Available |
|---|
| Transporters | Not Available |
|---|
| Metal Bindings | Not Available |
|---|
| Receptors | Not Available |
|---|
| Transcriptional Factors | Not Available |
|---|
| Concentrations Data |
|---|
| Not Available |
|---|
| External Links |
|---|
| HMDB ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| Phenol Explorer Compound ID | Not Available |
|---|
| FoodDB ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| Chemspider ID | 15181265 |
|---|
| KEGG Compound ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PubChem Compound | 13977705 |
|---|
| PDB ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| References |
|---|
| General References | Not Available |
|---|
