N-Butyl-N-methylnitrosamine , CAS No.7068-83-9

CAS: 7068-83-9 Cat. No.: N693790 Molecular Weight: 116.16 EC Number: 623-017-0 PubChem CID: 23471

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 1.4

Names and Identifiers

• Canonical Smiles: CCCCN(C)N=O
• IUPAC Name: N-butyl-N-methylnitrous amide
• InChIKey: PKTSCJXWLVREKX-UHFFFAOYSA-N
• INCHI: 1S/C5H12N2O/c1-3-4-5-7(2)6-8/h3-5H2,1-2H3
• Isomeric SMILES: CCCCN(C)N=O
• PubChem CID: 23471
• Molecular Weight: 116.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Organic nitroso compounds

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Organic nitroso compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic N-nitroso compounds
• Alternative Parents: Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic n-nitroso compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic n-nitroso compounds. These are organic compounds containing a n-nitroso group -NN=O.
• 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: 116.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 116.095 Da
• Monoisotopic Mass: 116.095 Da
• Topological Polar Surface Area: 32.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 65.400
• 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