3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile

C22H33NO — CID 18605270

IUPAC3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile
SMILESCCCCOc1ccc(CC(C#N)C2CCC(CCC)CC2)cc1
InChIInChI=1S/C22H33NO/c1-3-5-15-24-22-13-9-19(10-14-22)16-21(17-23)20-11-7-18(6-4-2)8-12-20/h9-10,13-14,18,20-21H,3-8,11-12,15-16H2,1-2H3
InChIKeyQWPXNBQJIUYZHO-UHFFFAOYSA-N
MW327.51 g/mol
LogP6.15
Rot. Bonds9

About 3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile

3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile (PubChem CID 18605270) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile
PubChem CID18605270
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile
SMILESCCCCOc1ccc(CC(C#N)C2CCC(CCC)CC2)cc1
InChIInChI=1S/C22H33NO/c1-3-5-15-24-22-13-9-19(10-14-22)16-21(17-23)20-11-7-18(6-4-2)8-12-20/h9-10,13-14,18,20-21H,3-8,11-12,15-16H2,1-2H3
InChIKeyQWPXNBQJIUYZHO-UHFFFAOYSA-N
XLogP6.15
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.51
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile
CID 18609424
3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
CID 18605294
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene
CID 139691896
2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile
CID 19979943
3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
CID 18609458
1-propoxy-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 15641416
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile
CID 19979963
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile?
The IUPAC name of 3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile (CID 18605270) is 3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile.
What is the SMILES notation for 3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile?
The canonical SMILES for 3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile is CCCCOc1ccc(CC(C#N)C2CCC(CCC)CC2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile?
The InChIKey is QWPXNBQJIUYZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO/c1-3-5-15-24-22-13-9-19(10-14-22)16-21(17-23)20-11-7-18(6-4-2)8-12-20/h9-10,13-14,18,20-21H,3-8,11-12,15-16H2,1-2H3.
What are the key properties of 3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile?
3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile has a molecular weight of 327.51 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile is sourced from PubChem (CID 18605270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).