| ALogP | 3.1 |
|---|
| Canonical Smiles | CC1=CC=C(C=C1)N2CCN(CC2)C(=O)OC(C)(C)C |
|---|---|
| IUPAC Name | tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate |
| InChIKey | XWXGRCUZGMGJTK-UHFFFAOYSA-N |
| INCHI | 1S/C16H24N2O2/c1-13-5-7-14(8-6-13)17-9-11-18(12-10-17)15(19)20-16(2,3)4/h5-8H,9-12H2,1-4H3 |
| Isomeric SMILES | CC1=CC=C(C=C1)N2CCN(CC2)C(=O)OC(C)(C)C |
| PubChem CID | 21057876 |
| Molecular Weight | 276.37 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazinanes |
| Subclass | Piperazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpiperazines |
| Alternative Parents | N-arylpiperazines Piperazine carboxylic acids Dialkylarylamines Aniline and substituted anilines Aminotoluenes Carbamate esters Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpiperazine - N-arylpiperazine - Piperazine-1-carboxylic acid - Tertiary aliphatic/aromatic amine - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Toluene - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Tertiary amine - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 276.370 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 276.184 Da |
| Monoisotopic Mass | 276.184 Da |
| Topological Polar Surface Area | 32.800 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 322.000 |
| 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 |
