| Canonical Smiles | C1CNCCN(C1)CC2=CC(=C(C=C2)Cl)Cl |
|---|---|
| IUPAC Name | 1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane |
| InChIKey | MNVGPMNPNODFAY-UHFFFAOYSA-N |
| INCHI | 1S/C12H16Cl2N2/c13-11-3-2-10(8-12(11)14)9-16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7,9H2 |
| Isomeric SMILES | C1CNCCN(C1)CC2=CC(=C(C=C2)Cl)Cl |
| PubChem CID | 23314047 |
| Molecular Weight | 259.17 |
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 | Halobenzenes |
| Intermediate Tree Nodes | Chlorobenzenes |
| Direct Parent | Dichlorobenzenes |
| Alternative Parents | Phenylmethylamines Benzylamines Aralkylamines 1,4-diazepanes Aryl chlorides Trialkylamines Dialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzylamine - 1,2-dichlorobenzene - Phenylmethylamine - 1,4-diazepane - Aralkylamine - Diazepane - Aryl chloride - Aryl halide - Tertiary aliphatic amine - Tertiary amine - Secondary aliphatic amine - Organoheterocyclic compound - Azacycle - Secondary amine - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it. |
| External Descriptors | Not available |
| Molecular Weight | 259.170 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 258.069 Da |
| Monoisotopic Mass | 258.069 Da |
| Topological Polar Surface Area | 15.300 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 213.000 |
| 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 |
