3-[4-(4-propoxyphenyl)cyclohexyl]prop-2-ynenitrile

C18H21NO — CID 18598595

IUPAC3-[4-(4-propoxyphenyl)cyclohexyl]prop-2-ynenitrile
SMILESCCCOc1ccc(C2CCC(C#CC#N)CC2)cc1
InChIInChI=1S/C18H21NO/c1-2-14-20-18-11-9-17(10-12-18)16-7-5-15(6-8-16)4-3-13-19/h9-12,15-16H,2,5-8,14H2,1H3
InChIKeyPPAYARMPBAHYRP-UHFFFAOYSA-N
MW267.37 g/mol
LogP4.28
Rot. Bonds4

About 3-[4-(4-propoxyphenyl)cyclohexyl]prop-2-ynenitrile

3-[4-(4-propoxyphenyl)cyclohexyl]prop-2-ynenitrile (PubChem CID 18598595) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-[4-(4-propoxyphenyl)cyclohexyl]prop-2-ynenitrile.

Molecular Properties

Compound Name3-[4-(4-propoxyphenyl)cyclohexyl]prop-2-ynenitrile
PubChem CID18598595
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name3-[4-(4-propoxyphenyl)cyclohexyl]prop-2-ynenitrile
SMILESCCCOc1ccc(C2CCC(C#CC#N)CC2)cc1
InChIInChI=1S/C18H21NO/c1-2-14-20-18-11-9-17(10-12-18)16-7-5-15(6-8-16)4-3-13-19/h9-12,15-16H,2,5-8,14H2,1H3
InChIKeyPPAYARMPBAHYRP-UHFFFAOYSA-N
XLogP4.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-butoxyphenyl)cyclohexyl]prop-2-ynenitrile
CID 18598588
2-fluoro-5-[2-[4-(4-propoxyphenyl)cyclohexyl]ethynyl]pyridine
CID 19765570
3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile
CID 18598592
1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 58933295
(4-cyclopropylphenyl)-(4-propoxyphenyl)methanol
CID 79970800
1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
CID 19984502
4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile
CID 22755298
1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene
CID 18656241
1-ethoxy-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]benzene
CID 19984146
1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene
CID 19985066
4-(4-butoxyphenyl)-1-propylpiperidine
CID 57387305
1-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]-4-propoxybenzene
CID 19780975

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-propoxyphenyl)cyclohexyl]prop-2-ynenitrile?
The IUPAC name of 3-[4-(4-propoxyphenyl)cyclohexyl]prop-2-ynenitrile (CID 18598595) is 3-[4-(4-propoxyphenyl)cyclohexyl]prop-2-ynenitrile.
What is the SMILES notation for 3-[4-(4-propoxyphenyl)cyclohexyl]prop-2-ynenitrile?
The canonical SMILES for 3-[4-(4-propoxyphenyl)cyclohexyl]prop-2-ynenitrile is CCCOc1ccc(C2CCC(C#CC#N)CC2)cc1.
What is the InChIKey of 3-[4-(4-propoxyphenyl)cyclohexyl]prop-2-ynenitrile?
The InChIKey is PPAYARMPBAHYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-2-14-20-18-11-9-17(10-12-18)16-7-5-15(6-8-16)4-3-13-19/h9-12,15-16H,2,5-8,14H2,1H3.
What are the key properties of 3-[4-(4-propoxyphenyl)cyclohexyl]prop-2-ynenitrile?
3-[4-(4-propoxyphenyl)cyclohexyl]prop-2-ynenitrile has a molecular weight of 267.37 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-propoxyphenyl)cyclohexyl]prop-2-ynenitrile is sourced from PubChem (CID 18598595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).