4-[4-(ethoxymethyl)cyclohexyl]benzonitrile

C16H21NO — CID 18702632

IUPAC4-[4-(ethoxymethyl)cyclohexyl]benzonitrile
SMILESCCOCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H21NO/c1-2-18-12-14-5-9-16(10-6-14)15-7-3-13(11-17)4-8-15/h3-4,7-8,14,16H,2,5-6,9-10,12H2,1H3
InChIKeyWDKSCMIOXFLJTD-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.87
Rot. Bonds4

About 4-[4-(ethoxymethyl)cyclohexyl]benzonitrile

4-[4-(ethoxymethyl)cyclohexyl]benzonitrile (PubChem CID 18702632) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[4-(ethoxymethyl)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(ethoxymethyl)cyclohexyl]benzonitrile
PubChem CID18702632
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name4-[4-(ethoxymethyl)cyclohexyl]benzonitrile
SMILESCCOCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H21NO/c1-2-18-12-14-5-9-16(10-6-14)15-7-3-13(11-17)4-8-15/h3-4,7-8,14,16H,2,5-6,9-10,12H2,1H3
InChIKeyWDKSCMIOXFLJTD-UHFFFAOYSA-N
XLogP3.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(ethoxymethyl)cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-(ethoxymethyl)cyclohexyl]benzonitrile (CID 18702632) is 4-[4-(ethoxymethyl)cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-(ethoxymethyl)cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-(ethoxymethyl)cyclohexyl]benzonitrile is CCOCC1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(ethoxymethyl)cyclohexyl]benzonitrile?
The InChIKey is WDKSCMIOXFLJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-2-18-12-14-5-9-16(10-6-14)15-7-3-13(11-17)4-8-15/h3-4,7-8,14,16H,2,5-6,9-10,12H2,1H3.
What are the key properties of 4-[4-(ethoxymethyl)cyclohexyl]benzonitrile?
4-[4-(ethoxymethyl)cyclohexyl]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(ethoxymethyl)cyclohexyl]benzonitrile is sourced from PubChem (CID 18702632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).