| Canonical Smiles | CNC1=C(C(=CC=C1)OC)C#N |
|---|---|
| IUPAC Name | 2-methoxy-6-(methylamino)benzonitrile |
| InChIKey | WSUNTAGFYWVNHL-UHFFFAOYSA-N |
| INCHI | 1S/C9H10N2O/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5,11H,1-2H3 |
| Isomeric SMILES | CNC1=C(C(=CC=C1)OC)C#N |
| PubChem CID | 15480192 |
| Molecular Weight | 162.19 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Aminophenyl ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aminophenyl ethers |
| Alternative Parents | Methoxyanilines Phenylalkylamines Phenoxy compounds Methoxybenzenes Benzonitriles Anisoles Secondary alkylarylamines Alkyl aryl ethers Nitriles Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Methoxyaniline - Aminophenyl ether - Anisole - Benzonitrile - Aniline or substituted anilines - Phenylalkylamine - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Secondary amine - Nitrile - Carbonitrile - Ether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 162.190 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 162.079 Da |
| Monoisotopic Mass | 162.079 Da |
| Topological Polar Surface Area | 45.100 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 184.000 |
| 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 |
