| Canonical Smiles | CC1=CNC2=CC=CC(=C12)N |
|---|---|
| IUPAC Name | 3-methyl-1H-indol-4-amine |
| InChIKey | PNZQHYNSTWNYDH-UHFFFAOYSA-N |
| INCHI | 1S/C9H10N2/c1-6-5-11-8-4-2-3-7(10)9(6)8/h2-5,11H,10H2,1H3 |
| Isomeric SMILES | CC1=CNC2=CC=CC(=C12)N |
| Molecular Weight | 146.193 |
| Reaxy-Rn | 11455421 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11455421&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 | Indoles |
| Intermediate Tree Nodes | 3-alkylindoles |
| Direct Parent | 3-methylindoles |
| Alternative Parents | Substituted pyrroles Benzenoids Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 3-methylindole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group. |
| External Descriptors | Not available |
| Molecular Weight | 146.190 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Exact Mass | 146.084 Da |
| Monoisotopic Mass | 146.084 Da |
| Topological Polar Surface Area | 41.800 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 146.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
