| Canonical Smiles | CC(C)C1=C(C=C(C=C1)Br)N |
|---|---|
| IUPAC Name | 5-bromo-2-propan-2-ylaniline |
| InChIKey | ZMERBKWVCCZOPO-UHFFFAOYSA-N |
| INCHI | 1S/C9H12BrN/c1-6(2)8-4-3-7(10)5-9(8)11/h3-6H,11H2,1-2H3 |
| Molecular Weight | 214.1 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Cumenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cumenes |
| Alternative Parents | Phenylpropanes Aniline and substituted anilines Bromobenzenes Aryl bromides Primary amines Organobromides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Cumene - Aniline or substituted anilines - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. |
| External Descriptors | Not available |
| Molecular Weight | 214.100 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 213.015 Da |
| Monoisotopic Mass | 213.015 Da |
| Topological Polar Surface Area | 26.000 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 125.000 |
| 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 |
