Stk366646 , CAS No.61085-36-7

CAS: 61085-36-7 Cat. No.: S990872 Fórmula: C₂₀H₂₃N₃ Peso molecular: 305.400 Número CE: 120-971-5

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: C1CN(CCC1(C#N)NC2=CC=CC=C2)CCC3=CC=CC=C3
• IUPAC Name: 4-anilino-1-(2-phenylethyl)piperidine-4-carbonitrile
• InChIKey: VWCPMNASPOCMNY-UHFFFAOYSA-N
• INCHI: 1S/C20H23N3/c21-17-20(22-19-9-5-2-6-10-19)12-15-23(16-13-20)14-11-18-7-3-1-4-8-18/h1-10,22H,11-16H2
• Peso molecular: 305.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Aminopiperidines Trialkylamines Alpha-aminonitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenethylamine - Phenylalkylamine - Aniline or substituted anilines - 4-aminopiperidine - Secondary aliphatic/aromatic amine - Aralkylamine - Piperidine - Alpha-aminonitrile - Tertiary amine - Tertiary aliphatic amine - Secondary amine - Nitrile - Carbonitrile - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organopnictogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• 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

Propriedades químicas e físicas

• Peso molecular: 305.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 305.189 Da
• Monoisotopic Mass: 305.189 Da
• Topological Polar Surface Area: 39.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 390.000
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 61085-36-7, the molecular formula is C20H23N3, and the molecular weight is 305.400 g/mol. InChIKey VWCPMNASPOCMNY-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.