3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile

C16H22N2O2 — CID 111102144

IUPAC3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cccc(OC2CCN(CCCCO)CC2)c1
InChIInChI=1S/C16H22N2O2/c17-13-14-4-3-5-16(12-14)20-15-6-9-18(10-7-15)8-1-2-11-19/h3-5,12,15,19H,1-2,6-11H2
InChIKeyZWJFQAGPJKMQKQ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.17
Rot. Bonds6

About 3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile

3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 111102144) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile
PubChem CID111102144
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cccc(OC2CCN(CCCCO)CC2)c1
InChIInChI=1S/C16H22N2O2/c17-13-14-4-3-5-16(12-14)20-15-6-9-18(10-7-15)8-1-2-11-19/h3-5,12,15,19H,1-2,6-11H2
InChIKeyZWJFQAGPJKMQKQ-UHFFFAOYSA-N
XLogP2.17
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile
CID 129380390
3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083
3-(3-hydroxycyclohexyl)oxybenzonitrile
CID 117052718
acetylene;3-(1-butylazetidin-3-yl)oxybenzonitrile;ethane
CID 145102187
3-[1-[2-(1-hydroxycyclopentyl)acetyl]piperidin-4-yl]oxybenzonitrile
CID 111538092
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-cyano-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]benzamide
CID 22322356
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
3-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-ol
CID 111423473
3-[4-(4-fluorophenoxy)piperidin-1-yl]propan-1-ol
CID 111381858
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
4-(4-phenoxypiperidin-1-yl)butanoic acid
CID 119134907

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile (CID 111102144) is 3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile is N#Cc1cccc(OC2CCN(CCCCO)CC2)c1.
What is the InChIKey of 3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is ZWJFQAGPJKMQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c17-13-14-4-3-5-16(12-14)20-15-6-9-18(10-7-15)8-1-2-11-19/h3-5,12,15,19H,1-2,6-11H2.
What are the key properties of 3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile?
3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 111102144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).