3,3,5-Trimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine hydrochloride , CAS No.1052525-07-1

CAS: 1052525-07-1 Cat. No.: T956719 Molecular Weight: 225.75 PubChem CID: 6603677

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CC(NCC2=CC=CC=C12)(C)C.Cl
• IUPAC Name: 3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine;hydrochloride
• InChIKey: NRGQDARZRLZWPI-UHFFFAOYSA-N
• INCHI: 1S/C13H19N.ClH/c1-10-8-13(2,3)14-9-11-6-4-5-7-12(10)11;/h4-7,10,14H,8-9H2,1-3H3;1H
• Isomeric SMILES: CC1CC(NCC2=CC=CC=C12)(C)C.Cl
• PubChem CID: 6603677
• Molecular Weight: 225.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: Azepines Aralkylamines Benzenoids Dialkylamines Azacyclic compounds Organic chloride salts Hydrochlorides Hydrocarbon derivatives Organic anions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Aralkylamine - Azepine - Benzenoid - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organic chloride salt - Hydrochloride - Organonitrogen compound - Amine - Organic anion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 225.760 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 225.128 Da
• Monoisotopic Mass: 225.128 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 197.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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