| Canonical Smiles | COC1=CC=CC=C1NCCC#N |
|---|---|
| IUPAC Name | 3-(2-methoxyanilino)propanenitrile |
| InChIKey | LUIMFCWRORVFTC-UHFFFAOYSA-N |
| INCHI | 1S/C10H12N2O/c1-13-10-6-3-2-5-9(10)12-8-4-7-11/h2-3,5-6,12H,4,8H2,1H3 |
| Molecular Weight | 176.210 |
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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 Anisoles Secondary alkylarylamines Alkyl aryl ethers Nitriles Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Phenylalkylamine - Aniline or substituted anilines - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Ether - Carbonitrile - Nitrile - Secondary amine - Organic oxygen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - 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 | 176.210 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 176.095 Da |
| Monoisotopic Mass | 176.095 Da |
| Topological Polar Surface Area | 45.100 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 185.000 |
| 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 |
