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Home> Hot Product Listed 4   > 4-(aminomethyl)cyclohexane-1-carbonitrile
1196723-93-9 structure

4-(aminomethyl)cyclohexane-1-carbonitrile

Iupac Name:4-ethyl-N-(2-phenyl-5-thiophen-2-ylpyrazol-3-yl)benzenesulfonamide
CAS No.:1196723-93-9
Molecular Weight:409.522
Molecular Formula:C16H22 (isomer)
Names and Identifiers
Synonyms

4-(aminomethyl)cyclohexanecarbonitrile

Inchi
InChI=1S/C21H19N3O2S2/c1-2-16-10-12-18(13-11-16)28(25,26)23-21-15-19(20-9-6-14-27-20)22-24(21)17-7-4-3-5-8-17/h3-15,23H,2H2,1H3
InChkey
KJTITGSAONQVPY-UHFFFAOYSA-N
Canonical Smiles
CCC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=NN2C3=CC=CC=C3)C4=CC=CS4
Properties
Density
1.03
Boiling Point
°Cat760mmHg
Flash Point
354.5°C
Computational chemical data
  • Molecular Weight:409.522g/mol
  • Molecular Formula:C16H22
  • Compound Is Canonicalized:True
  • Exact Mass:409.092
  • Monoisotopic Mass:409.092
  • Complexity:595
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:101A^2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7MABgAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAAAB9AAAHAQYQAAADAiFXgCz8ZJIAAqm AyZiZHDTBLMhChBcmDgwZJiIIOLg0dGEpAhwmALoyCcQgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAA AA==
 
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