4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile

C25H37N — CID 14439252

IUPAC4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile
SMILESCCCCC1CCC(C2CCC(CCc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C25H37N/c1-2-3-4-20-11-15-24(16-12-20)25-17-13-22(14-18-25)6-5-21-7-9-23(19-26)10-8-21/h7-10,20,22,24-25H,2-6,11-18H2,1H3
InChIKeyIYTIMBGHCXZMRU-UHFFFAOYSA-N
MW351.58 g/mol
LogP7.29
Rot. Bonds7

About 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile

4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile (PubChem CID 14439252) has the molecular formula C25H37N and a molecular weight of 351.58 g/mol. Its IUPAC name is 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile
PubChem CID14439252
Molecular FormulaC25H37N
Molecular Weight351.58 g/mol
Exact Mass351.29
IUPAC Name4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile
SMILESCCCCC1CCC(C2CCC(CCc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C25H37N/c1-2-3-4-20-11-15-24(16-12-20)25-17-13-22(14-18-25)6-5-21-7-9-23(19-26)10-8-21/h7-10,20,22,24-25H,2-6,11-18H2,1H3
InChIKeyIYTIMBGHCXZMRU-UHFFFAOYSA-N
XLogP7.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 22886911
4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile
CID 15131486
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[4-(fluoromethyl)phenyl]benzene
CID 21265275
4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile
CID 70412892
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708
4-[2-(4-butylcyclohexyl)ethyl]benzenethiol
CID 173376094
6-[4-(4-butylcyclohexyl)cyclohexyl]pyridine-3-carbonitrile
CID 139631047
2-(4-butylcyclohexyl)ethylbenzene
CID 19899703
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile (CID 14439252) is 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile is CCCCC1CCC(C2CCC(CCc3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile?
The InChIKey is IYTIMBGHCXZMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N/c1-2-3-4-20-11-15-24(16-12-20)25-17-13-22(14-18-25)6-5-21-7-9-23(19-26)10-8-21/h7-10,20,22,24-25H,2-6,11-18H2,1H3.
What are the key properties of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile?
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile has a molecular weight of 351.58 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile is sourced from PubChem (CID 14439252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).