chempirical

3Cb

C16H15NCAS 58743-76-3221.30 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C16H15N
Molar mass
221.30 g/mol
Exact mass
221.1204 Da
Boiling point
165–170 °C (at 2 Torr)
logP
4.18Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3

Identifiers

CAS number
58743-76-3
SMILES
CCCc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey
XFMPTZWVMVMELB-UHFFFAOYSA-N
InChI
InChI=1S/C16H15N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h4-11H,2-3H2,1H3

Weigh it out

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

Names and synonyms

6 names
  • [1,1′-Biphenyl]-4-carbonitrile, 4′-propyl-
  • 4′-Propyl[1,1′-biphenyl]-4-carbonitrile
  • 4′-Propyl-4-cyanobiphenyl
  • CB 3
  • 4-Cyano-4′-propyl-1,1′-biphenyl
  • 4-Cyano-4′-propylbiphenyl

Work with 3Cb

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′-Butyl-4-cyanobiphenyl52709-83-882 % similar 4-Cyano-4'-pentylbiphenyl40817-08-179 % similar 4′′-Pentyl-4-cyano-P-terphenyl54211-46-079 % similar 6Cb41122-70-777 % similar 4′-Heptyl-4-cyanobiphenyl41122-71-877 % similar 8Cb52709-84-977 % similar 4-Butylbenzonitrile20651-73-471 % similar 4-Ethyl-4′-cyanobiphenyl58743-75-269 % similar

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

Same formula

1-Ethyl-2-phenyl-1H-indole13228-39-2 Dizocilpine77086-21-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook