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Basic Description
| Specifications & Purity | ≥99% |
|---|
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organoheterocyclic compounds
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Class
Benzazepines
- Subclass Dibenzazepines
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Class
Benzazepines
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Superclass
Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzazepines |
| Subclass | Dibenzazepines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dibenzazepines |
| Alternative Parents | Alkyldiarylamines Azepines Benzenoids Aryl chlorides Dialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Dibenzazepine - Alkyldiarylamine - Tertiary aliphatic/aromatic amine - Azepine - Aryl chloride - Aryl halide - Benzenoid - Tertiary amine - Secondary amine - Secondary aliphatic amine - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as dibenzazepines. These are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. |
| External Descriptors | Not available |
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Names and Identifiers
| IUPAC Name | 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine |
|---|---|
| INCHI | InChI=1S/C18H21ClN2/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-9-10-16(19)13-18(15)21/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3 |
| InChIKey | VPIXQGUBUKFLRF-UHFFFAOYSA-N |
| Smiles | CNCCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl |
| Isomeric SMILES | CNCCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl |
| WGK Germany | 3 |
| PubChem CID | 622606 |
| Molecular Weight | 300.8 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 300.800 g/mol |
|---|---|
| XLogP3 | 4.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 300.139 Da |
| Monoisotopic Mass | 300.139 Da |
| Topological Polar Surface Area | 15.300 Ų |
| Heavy Atom Count | 21 |
| 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 |
Solution Calculators
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