chempirical

4-(trans-4-Ethylcyclohexyl)benzonitrile

C15H19NCAS 72928-54-2213.32 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C15H19N
Molar mass
213.32 g/mol
Exact mass
213.1517 Da
logP
4.24Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2
Stereocentres
r, rin SMILES atom order

Identifiers

CAS number
72928-54-2
SMILES
CC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1
InChIKey
BBHJTCADCKZYSO-MQMHXKEQNA-N
InChI
InChI=1/C15H19N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h5-6,9-10,12,14H,2-4,7-8H2,1H3/t12-,14-

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Names and synonyms

8 names
  • Benzonitrile, 4-(trans-4-ethylcyclohexyl)-
  • Benzonitrile, 4-(4-ethylcyclohexyl)-, trans-
  • PCH 2
  • S 1236
  • trans-4-Ethyl(4-cyanophenyl)cyclohexane
  • trans-4-Ethyl(4′-cyanophenyl)cyclohexane
  • 1-Cyano-4-(trans-4-ethylcyclohexyl)benzene
  • 2-HB-C

Work with 4-(trans-4-Ethylcyclohexyl)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-Propylcyclohexyl)benzonitrile61203-99-474 % similar 4-(trans-4-Butylcyclohexyl)benzonitrile61204-00-069 % similar 4-(trans-4-Pentylcyclohexyl)benzonitrile61204-01-168 % similar 4′-(trans-4-Pentylcyclohexyl)[1,1′-biphenyl]-4-carbonitrile68065-81-663 % similar 4-[trans-4-(1E)-1-Propen-1-ylcyclohexyl]benzonitrile96184-40-658 % similar 4-(trans-4-Ethenylcyclohexyl)benzonitrile96184-42-855 % similar 4-(trans-4-Ethylcyclohexyl)benzoic acid87592-41-449 % similar 1-[(Trans,trans)-4′-ethyl[1,1′-bicyclohexyl]-4-yl]-4-(trifluoromethoxy)benzene135734-59-745 % similar

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

Elsewhere

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