| Canonical Smiles | COC1=C(C=C(C=C1)CCN)OC.Cl |
|---|---|
| IUPAC Name | 2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride |
| InChIKey | WIOOTMZLCZPTDW-UHFFFAOYSA-N |
| INCHI | 1S/C10H15NO2.ClH/c1-12-9-4-3-8(5-6-11)7-10(9)13-2;/h3-4,7H,5-6,11H2,1-2H3;1H |
| Isomeric SMILES | COC1=C(C=C(C=C1)CCN)OC.Cl |
| PubChem CID | 71555 |
| Molecular Weight | 217.7 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Methoxybenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dimethoxybenzenes |
| Alternative Parents | Phenethylamines Phenoxy compounds Anisoles 2-arylethylamines Aralkylamines Alkyl aryl ethers Organopnictogen compounds Monoalkylamines Hydrochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | O-dimethoxybenzene - Dimethoxybenzene - Phenethylamine - Phenoxy compound - Anisole - 2-arylethylamine - Phenol ether - Alkyl aryl ether - Aralkylamine - Ether - Organic nitrogen compound - Primary amine - Hydrochloride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
| External Descriptors | Not available |
| Molecular Weight | 217.690 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 217.087 Da |
| Monoisotopic Mass | 217.087 Da |
| Topological Polar Surface Area | 44.500 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 141.000 |
| 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 | 2 |
