3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile

C24H37N — CID 18609424

IUPAC3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile
SMILESCCCCCC1CCC(C(C#N)Cc2ccc(CCCC)cc2)CC1
InChIInChI=1S/C24H37N/c1-3-5-7-9-21-14-16-23(17-15-21)24(19-25)18-22-12-10-20(11-13-22)8-6-4-2/h10-13,21,23-24H,3-9,14-18H2,1-2H3
InChIKeyNYPMPZFVGKGCTJ-UHFFFAOYSA-N
MW339.57 g/mol
LogP7.10
Rot. Bonds10

About 3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile

3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile (PubChem CID 18609424) has the molecular formula C24H37N and a molecular weight of 339.57 g/mol. Its IUPAC name is 3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile.

Molecular Properties

Compound Name3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile
PubChem CID18609424
Molecular FormulaC24H37N
Molecular Weight339.57 g/mol
Exact Mass339.29
IUPAC Name3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile
SMILESCCCCCC1CCC(C(C#N)Cc2ccc(CCCC)cc2)CC1
InChIInChI=1S/C24H37N/c1-3-5-7-9-21-14-16-23(17-15-21)24(19-25)18-22-12-10-20(11-13-22)8-6-4-2/h10-13,21,23-24H,3-9,14-18H2,1-2H3
InChIKeyNYPMPZFVGKGCTJ-UHFFFAOYSA-N
XLogP7.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.57
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile
CID 18605270
3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
CID 18609458
2,3-bis(4-heptylcyclohexyl)propanenitrile
CID 18605209
3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
CID 18605294
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965949
4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile
CID 139708880
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
4-[4-(4-pentylcyclohexyl)butyl]phenol
CID 19371124
1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile
CID 18596921
2-cyclohexyl-5-[4-(4-octylphenyl)phenyl]pentanenitrile
CID 70433293

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile?
The IUPAC name of 3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile (CID 18609424) is 3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile.
What is the SMILES notation for 3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile?
The canonical SMILES for 3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile is CCCCCC1CCC(C(C#N)Cc2ccc(CCCC)cc2)CC1.
What is the InChIKey of 3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile?
The InChIKey is NYPMPZFVGKGCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N/c1-3-5-7-9-21-14-16-23(17-15-21)24(19-25)18-22-12-10-20(11-13-22)8-6-4-2/h10-13,21,23-24H,3-9,14-18H2,1-2H3.
What are the key properties of 3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile?
3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile has a molecular weight of 339.57 g/mol, XLogP of 7.10, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile is sourced from PubChem (CID 18609424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).