4-(2,5-Diaza-bicyclo[2.2.1]hept-2-ylmethyl)-benzonitrile - ≥97% , CAS No.845866-73-1

CAS: 845866-73-1 Cat. No.: D945975 Molecular Weight: 213.280 EC Number: 674-135-4

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C2CNC1CN2CC3=CC=C(C=C3)C#N
• IUPAC Name: 4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzonitrile
• InChIKey: KJGLNJLVGKZHLI-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3/c14-6-10-1-3-11(4-2-10)8-16-9-12-5-13(16)7-15-12/h1-4,12-13,15H,5,7-9H2
• Molecular Weight: 213.280

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Benzonitriles N-alkylpiperazines Aralkylamines N-alkylpyrrolidines Trialkylamines Nitriles Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzonitrile - Benzylamine - Phenylmethylamine - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - N-alkylpyrrolidine - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Nitrile - Carbonitrile - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 213.280 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 213.127 Da
• Monoisotopic Mass: 213.127 Da
• Topological Polar Surface Area: 39.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 298.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1