chempirical

4-(trans-4-Butylcyclohexyl)benzonitrile

C17H23NCAS 61204-00-0241.38 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C17H23N
Molar mass
241.38 g/mol
Exact mass
241.1830 Da
logP
5.02Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
4
Stereocentres
r, sin SMILES atom order

Identifiers

CAS number
61204-00-0
SMILES
CCCC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1
InChIKey
YYAVXASAKUOZJJ-KOMQPUFPNA-N
InChI
InChI=1/C17H23N/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h7-8,11-12,14,16H,2-6,9-10H2,1H3/t14-,16-

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Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Benzonitrile, 4-(trans-4-butylcyclohexyl)-
  • Benzonitrile, 4-(4-butylcyclohexyl)-, trans-
  • trans-4-Butyl-1-(4-cyanophenyl)cyclohexane
  • p-trans-(4-Butylcyclohexyl)benzonitrile
  • S 1188
  • PCH 4
  • trans-4-Butyl(4′-cyanophenyl)cyclohexane

Work with 4-(trans-4-Butylcyclohexyl)benzonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-(trans-4-Pentylcyclohexyl)benzonitrile61204-01-191 % similar 4′-(trans-4-Pentylcyclohexyl)[1,1′-biphenyl]-4-carbonitrile68065-81-684 % similar 4-(trans-4-Propylcyclohexyl)benzonitrile61203-99-482 % similar 4-(trans-4-Ethylcyclohexyl)benzonitrile72928-54-269 % similar 4-(trans-4-Butylcyclohexyl)phenol88581-00-461 % similar 4-(trans-4-Pentylcyclohexyl)-1-fluorobenzene76802-61-455 % similar 1-Bromo-4-(trans-4-pentylcyclohexyl)benzene79832-89-655 % similar 4-(trans-4-Pentylcyclohexyl)phenol82575-69-755 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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