Stk366646 , CAS No.61085-36-7

CAS: 61085-36-7 Cat. No.: S990872 Molecular Weight: 305.400 EC Number: 120-971-5

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: 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
• Molecular Weight: 305.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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