4-[4-(propoxymethyl)cyclohexyl]benzonitrile

C17H23NO — CID 18702623

IUPAC4-[4-(propoxymethyl)cyclohexyl]benzonitrile
SMILESCCCOCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H23NO/c1-2-11-19-13-15-5-9-17(10-6-15)16-7-3-14(12-18)4-8-16/h3-4,7-8,15,17H,2,5-6,9-11,13H2,1H3
InChIKeyFUEDEQROGWTSBY-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.26
Rot. Bonds5

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

4-[4-(propoxymethyl)cyclohexyl]benzonitrile (PubChem CID 18702623) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-[4-(propoxymethyl)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(propoxymethyl)cyclohexyl]benzonitrile
PubChem CID18702623
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name4-[4-(propoxymethyl)cyclohexyl]benzonitrile
SMILESCCCOCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H23NO/c1-2-11-19-13-15-5-9-17(10-6-15)16-7-3-14(12-18)4-8-16/h3-4,7-8,15,17H,2,5-6,9-11,13H2,1H3
InChIKeyFUEDEQROGWTSBY-UHFFFAOYSA-N
XLogP4.26
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(propoxymethyl)cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-(propoxymethyl)cyclohexyl]benzonitrile (CID 18702623) is 4-[4-(propoxymethyl)cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-(propoxymethyl)cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-(propoxymethyl)cyclohexyl]benzonitrile is CCCOCC1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(propoxymethyl)cyclohexyl]benzonitrile?
The InChIKey is FUEDEQROGWTSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-2-11-19-13-15-5-9-17(10-6-15)16-7-3-14(12-18)4-8-16/h3-4,7-8,15,17H,2,5-6,9-11,13H2,1H3.
What are the key properties of 4-[4-(propoxymethyl)cyclohexyl]benzonitrile?
4-[4-(propoxymethyl)cyclohexyl]benzonitrile has a molecular weight of 257.38 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(propoxymethyl)cyclohexyl]benzonitrile is sourced from PubChem (CID 18702623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).