4-(2-piperazin-1-ylphenoxy)butanenitrile

C14H19N3O — CID 114284674

IUPAC4-(2-piperazin-1-ylphenoxy)butanenitrile
SMILESN#CCCCOc1ccccc1N1CCNCC1
InChIInChI=1S/C14H19N3O/c15-7-3-4-12-18-14-6-2-1-5-13(14)17-10-8-16-9-11-17/h1-2,5-6,16H,3-4,8-12H2
InChIKeyXYNZPAZXIUJBCR-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.78
Rot. Bonds5

About 4-(2-piperazin-1-ylphenoxy)butanenitrile

4-(2-piperazin-1-ylphenoxy)butanenitrile (PubChem CID 114284674) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-(2-piperazin-1-ylphenoxy)butanenitrile.

Molecular Properties

Compound Name4-(2-piperazin-1-ylphenoxy)butanenitrile
PubChem CID114284674
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name4-(2-piperazin-1-ylphenoxy)butanenitrile
SMILESN#CCCCOc1ccccc1N1CCNCC1
InChIInChI=1S/C14H19N3O/c15-7-3-4-12-18-14-6-2-1-5-13(14)17-10-8-16-9-11-17/h1-2,5-6,16H,3-4,8-12H2
InChIKeyXYNZPAZXIUJBCR-UHFFFAOYSA-N
XLogP1.78
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.78
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

1-(2-octoxyphenyl)piperazine
CID 63461603
2-(2-piperazin-1-ylphenoxy)ethanol;hydrobromide
CID 117067034
ethane;1-(2-ethoxyphenyl)piperazine
CID 142040905
1-[2-(3-ethoxypropoxy)phenyl]-1,4-diazepane
CID 65181009
2-[(2-piperazin-1-ylphenoxy)methyl]pyrimidine
CID 62700527
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane
CID 115943307
1-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]piperazine
CID 173335330
1-[2-(3-methylbut-2-enoxy)phenyl]piperazine
CID 114284672
ethane;2-piperazin-1-ylbenzonitrile
CID 91561805
1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane
CID 55037049
1-[2-(pyridin-4-ylmethoxy)phenyl]piperazine;dihydrochloride
CID 67387967
4-[4-(2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 586071

Frequently Asked Questions

What is the IUPAC name of 4-(2-piperazin-1-ylphenoxy)butanenitrile?
The IUPAC name of 4-(2-piperazin-1-ylphenoxy)butanenitrile (CID 114284674) is 4-(2-piperazin-1-ylphenoxy)butanenitrile.
What is the SMILES notation for 4-(2-piperazin-1-ylphenoxy)butanenitrile?
The canonical SMILES for 4-(2-piperazin-1-ylphenoxy)butanenitrile is N#CCCCOc1ccccc1N1CCNCC1.
What is the InChIKey of 4-(2-piperazin-1-ylphenoxy)butanenitrile?
The InChIKey is XYNZPAZXIUJBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-7-3-4-12-18-14-6-2-1-5-13(14)17-10-8-16-9-11-17/h1-2,5-6,16H,3-4,8-12H2.
What are the key properties of 4-(2-piperazin-1-ylphenoxy)butanenitrile?
4-(2-piperazin-1-ylphenoxy)butanenitrile has a molecular weight of 245.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-piperazin-1-ylphenoxy)butanenitrile is sourced from PubChem (CID 114284674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).