| Canonical Smiles | C1CNCC1C2=CC=C(C=C2)O.Br |
|---|---|
| IUPAC Name | 4-pyrrolidin-3-ylphenol;hydrobromide |
| InChIKey | SPKXTLWWFWSGLG-UHFFFAOYSA-N |
| INCHI | 1S/C10H13NO.BrH/c12-10-3-1-8(2-4-10)9-5-6-11-7-9;/h1-4,9,11-12H,5-7H2;1H |
| Isomeric SMILES | C1CNCC1C2=CC=C(C=C2)O.Br |
| PubChem CID | 91623789 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrrolidines |
| Subclass | Phenylpyrrolidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrrolidines |
| Alternative Parents | Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Pyrroles Dialkylamines Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives Hydrobromides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 3-phenylpyrrolidine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Pyrrole - Secondary aliphatic amine - Azacycle - Secondary amine - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrobromide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 244.130 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 243.026 Da |
| Monoisotopic Mass | 243.026 Da |
| Topological Polar Surface Area | 32.299 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 141.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
