5-(Dimethylamino)pentanenitrile - ≥95% , CAS No.3209-45-8

CAS: 3209-45-8 Cat. No.: P691798 Molecular Weight: 126.2 PubChem CID: 5305649

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 0.7

Names and Identifiers

• Canonical Smiles: CN(C)CCCCC#N
• IUPAC Name: 5-(dimethylamino)pentanenitrile
• InChIKey: XUNJHMIOVRBSAV-UHFFFAOYSA-N
• INCHI: 1S/C7H14N2/c1-9(2)7-5-3-4-6-8/h3-5,7H2,1-2H3
• Isomeric SMILES: CN(C)CCCCC#N
• PubChem CID: 5305649
• Molecular Weight: 126.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Trialkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Trialkylamines
• Alternative Parents: Nitriles Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary aliphatic amine - Nitrile - Carbonitrile - Cyanide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 126.200 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 126.116 Da
• Monoisotopic Mass: 126.116 Da
• Topological Polar Surface Area: 27.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 98.700
• 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