4-(3-piperidin-1-ylpropoxy)benzonitrile

C15H20N2O — CID 2994072

IUPAC4-(3-piperidin-1-ylpropoxy)benzonitrile
SMILESN#Cc1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C15H20N2O/c16-13-14-5-7-15(8-6-14)18-12-4-11-17-9-2-1-3-10-17/h5-8H,1-4,9-12H2
InChIKeyRHMNKKOAWUCDRK-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.81
Rot. Bonds5

About 4-(3-piperidin-1-ylpropoxy)benzonitrile

4-(3-piperidin-1-ylpropoxy)benzonitrile (PubChem CID 2994072) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-(3-piperidin-1-ylpropoxy)benzonitrile.

Molecular Properties

Compound Name4-(3-piperidin-1-ylpropoxy)benzonitrile
PubChem CID2994072
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name4-(3-piperidin-1-ylpropoxy)benzonitrile
SMILESN#Cc1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C15H20N2O/c16-13-14-5-7-15(8-6-14)18-12-4-11-17-9-2-1-3-10-17/h5-8H,1-4,9-12H2
InChIKeyRHMNKKOAWUCDRK-UHFFFAOYSA-N
XLogP2.81
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile
CID 43581427
1-[3-[4-(4-piperidin-1-ylbut-1-ynyl)phenoxy]propyl]piperidine
CID 15941902
4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
CID 71491125
4-[4-[5-(4-cyanophenoxy)pentyl]piperazin-1-yl]benzonitrile
CID 67131816
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile
CID 59640602
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2993269
4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile
CID 59383416
4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile
CID 67131883

Frequently Asked Questions

What is the IUPAC name of 4-(3-piperidin-1-ylpropoxy)benzonitrile?
The IUPAC name of 4-(3-piperidin-1-ylpropoxy)benzonitrile (CID 2994072) is 4-(3-piperidin-1-ylpropoxy)benzonitrile.
What is the SMILES notation for 4-(3-piperidin-1-ylpropoxy)benzonitrile?
The canonical SMILES for 4-(3-piperidin-1-ylpropoxy)benzonitrile is N#Cc1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of 4-(3-piperidin-1-ylpropoxy)benzonitrile?
The InChIKey is RHMNKKOAWUCDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c16-13-14-5-7-15(8-6-14)18-12-4-11-17-9-2-1-3-10-17/h5-8H,1-4,9-12H2.
What are the key properties of 4-(3-piperidin-1-ylpropoxy)benzonitrile?
4-(3-piperidin-1-ylpropoxy)benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-piperidin-1-ylpropoxy)benzonitrile is sourced from PubChem (CID 2994072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).