N-((1-Ethyl-1H-pyrazol-4-yl)methyl)-4-isopropylaniline - ≥97% , CAS No.400858-56-2

CAS: 400858-56-2 Cat. No.: N1003648 Molecular Weight: 243.350

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCN1C=C(C=N1)CNC2=CC=C(C=C2)C(C)C
• IUPAC Name: N-[(1-ethylpyrazol-4-yl)methyl]-4-propan-2-ylaniline
• InChIKey: FZXDLUVQBMXOAO-UHFFFAOYSA-N
• INCHI: 1S/C15H21N3/c1-4-18-11-13(10-17-18)9-16-15-7-5-14(6-8-15)12(2)3/h5-8,10-12,16H,4,9H2,1-3H3
• Molecular Weight: 243.350

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Pyrazoles Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cumene - Phenylpropane - Phenylalkylamine - Aniline or substituted anilines - Aralkylamine - Secondary aliphatic/aromatic amine - Azole - Heteroaromatic compound - Pyrazole - Azacycle - Organoheterocyclic compound - Secondary amine - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
• 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: 243.350 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 243.174 Da
• Monoisotopic Mass: 243.174 Da
• Topological Polar Surface Area: 29.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 234.000
• 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