2-[(4-ethylpiperazin-1-yl)methyl]benzonitrile

C14H19N3 — CID 1439223

IUPAC2-[(4-ethylpiperazin-1-yl)methyl]benzonitrile
SMILESCCN1CCN(Cc2ccccc2C#N)CC1
InChIInChI=1S/C14H19N3/c1-2-16-7-9-17(10-8-16)12-14-6-4-3-5-13(14)11-15/h3-6H,2,7-10,12H2,1H3
InChIKeyHKMBFBUOLAFDBA-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.70
Rot. Bonds3

About 2-[(4-ethylpiperazin-1-yl)methyl]benzonitrile

2-[(4-ethylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 1439223) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-[(4-ethylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-ethylpiperazin-1-yl)methyl]benzonitrile
PubChem CID1439223
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name2-[(4-ethylpiperazin-1-yl)methyl]benzonitrile
SMILESCCN1CCN(Cc2ccccc2C#N)CC1
InChIInChI=1S/C14H19N3/c1-2-16-7-9-17(10-8-16)12-14-6-4-3-5-13(14)11-15/h3-6H,2,7-10,12H2,1H3
InChIKeyHKMBFBUOLAFDBA-UHFFFAOYSA-N
XLogP1.70
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(4-ethylpiperazin-1-yl)methyl]benzonitrile (CID 1439223) is 2-[(4-ethylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-ethylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(4-ethylpiperazin-1-yl)methyl]benzonitrile is CCN1CCN(Cc2ccccc2C#N)CC1.
What is the InChIKey of 2-[(4-ethylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is HKMBFBUOLAFDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-2-16-7-9-17(10-8-16)12-14-6-4-3-5-13(14)11-15/h3-6H,2,7-10,12H2,1H3.
What are the key properties of 2-[(4-ethylpiperazin-1-yl)methyl]benzonitrile?
2-[(4-ethylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 1439223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).