3-(4-ethylpiperazin-1-yl)benzonitrile

C13H17N3 — CID 83779762

IUPAC3-(4-ethylpiperazin-1-yl)benzonitrile
SMILESCCN1CCN(c2cccc(C#N)c2)CC1
InChIInChI=1S/C13H17N3/c1-2-15-6-8-16(9-7-15)13-5-3-4-12(10-13)11-14/h3-5,10H,2,6-9H2,1H3
InChIKeyXHTXJIMAZKCSMD-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.70
Rot. Bonds2

About 3-(4-ethylpiperazin-1-yl)benzonitrile

3-(4-ethylpiperazin-1-yl)benzonitrile (PubChem CID 83779762) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)benzonitrile
PubChem CID83779762
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-(4-ethylpiperazin-1-yl)benzonitrile
SMILESCCN1CCN(c2cccc(C#N)c2)CC1
InChIInChI=1S/C13H17N3/c1-2-15-6-8-16(9-7-15)13-5-3-4-12(10-13)11-14/h3-5,10H,2,6-9H2,1H3
InChIKeyXHTXJIMAZKCSMD-UHFFFAOYSA-N
XLogP1.70
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)benzonitrile?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)benzonitrile (CID 83779762) is 3-(4-ethylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)benzonitrile is CCN1CCN(c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)benzonitrile?
The InChIKey is XHTXJIMAZKCSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-2-15-6-8-16(9-7-15)13-5-3-4-12(10-13)11-14/h3-5,10H,2,6-9H2,1H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)benzonitrile?
3-(4-ethylpiperazin-1-yl)benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 83779762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).