N,N'-Bis(1-methylethyl)methanimidamide - ≥98% , CAS No.44843-38-1

CAS: 44843-38-1 Cat. No.: N281463 Molecular Weight: 128.22

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)NC=NC(C)C
• IUPAC Name: N,N'-di(propan-2-yl)methanimidamide
• InChIKey: UBLPVUXFDNIPIV-UHFFFAOYSA-N
• INCHI: 1S/C7H16N2/c1-6(2)8-5-9-7(3)4/h5-7H,1-4H3,(H,8,9)
• Isomeric SMILES: CC(C)NC=NC(C)C
• Molecular Weight: 128.22
• Reaxy-Rn: 2038307
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2038307&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxamidines
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Formamidines Carboximidamides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Formamidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboxylic acid amidine - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxamidines. These are carboxylic acid derivatives containing the amidine group.
• 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: 128.220 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 128.131 Da
• Monoisotopic Mass: 128.131 Da
• Topological Polar Surface Area: 24.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 84.900
• 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