| Canonical Smiles | CC1=C(C=C(C=C1)C(C)(C)C)N |
|---|---|
| IUPAC Name | 5-tert-butyl-2-methylaniline |
| InChIKey | NUAZTGFXIQPWDP-UHFFFAOYSA-N |
| INCHI | 1S/C11H17N/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7H,12H2,1-4H3 |
| Isomeric SMILES | CC1=C(C=C(C=C1)C(C)(C)C)N |
| PubChem CID | 13089979 |
| Molecular Weight | 163.26 |
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 | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | Aniline and substituted anilines Aminotoluenes Primary amines Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Aminotoluene - Aniline or substituted anilines - Toluene - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
| External Descriptors | Not available |
| Molecular Weight | 163.260 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 163.136 Da |
| Monoisotopic Mass | 163.136 Da |
| Topological Polar Surface Area | 26.000 Ų |
| Heavy Atom Count | 12 |
| 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 |
