| Canonical Smiles | CC(CCC1=CNC2=CC=CC=C21)N |
|---|---|
| IUPAC Name | 4-(1H-indol-3-yl)butan-2-amine |
| InChIKey | FEIOENIFHULYLW-UHFFFAOYSA-N |
| INCHI | 1S/C12H16N2/c1-9(13)6-7-10-8-14-12-5-3-2-4-11(10)12/h2-5,8-9,14H,6-7,13H2,1H3 |
| Isomeric SMILES | CC(CCC1=CNC2=CC=CC=C21)N |
| Molecular Weight | 188.27 |
| Reaxy-Rn | 137563 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=137563&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | Tryptamines and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tryptamines and derivatives |
| Alternative Parents | 3-alkylindoles Aralkylamines Substituted pyrroles Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Triptan - 3-alkylindole - Indole - Aralkylamine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Primary amine - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine. |
| External Descriptors | Not available |
| Molecular Weight | 188.270 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Exact Mass | 188.131 Da |
| Monoisotopic Mass | 188.131 Da |
| Topological Polar Surface Area | 41.800 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 181.000 |
| 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 | 1 |
