3-[4-(2-aminoethyl)piperazin-1-yl]propanenitrile

C9H18N4 — CID 4742452

IUPAC3-[4-(2-aminoethyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(CCN)CC1
InChIInChI=1S/C9H18N4/c10-2-1-4-12-6-8-13(5-3-11)9-7-12/h1,3-9,11H2
InChIKeyXGSXRWJTIUZCHZ-UHFFFAOYSA-N
MW182.27 g/mol
LogP-0.52
Rot. Bonds4

About 3-[4-(2-aminoethyl)piperazin-1-yl]propanenitrile

3-[4-(2-aminoethyl)piperazin-1-yl]propanenitrile (PubChem CID 4742452) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)piperazin-1-yl]propanenitrile
PubChem CID4742452
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name3-[4-(2-aminoethyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(CCN)CC1
InChIInChI=1S/C9H18N4/c10-2-1-4-12-6-8-13(5-3-11)9-7-12/h1,3-9,11H2
InChIKeyXGSXRWJTIUZCHZ-UHFFFAOYSA-N
XLogP-0.52
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(2-aminoethyl)piperazin-1-yl]propanenitrile (CID 4742452) is 3-[4-(2-aminoethyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(2-aminoethyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(2-aminoethyl)piperazin-1-yl]propanenitrile is N#CCCN1CCN(CCN)CC1.
What is the InChIKey of 3-[4-(2-aminoethyl)piperazin-1-yl]propanenitrile?
The InChIKey is XGSXRWJTIUZCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c10-2-1-4-12-6-8-13(5-3-11)9-7-12/h1,3-9,11H2.
What are the key properties of 3-[4-(2-aminoethyl)piperazin-1-yl]propanenitrile?
3-[4-(2-aminoethyl)piperazin-1-yl]propanenitrile has a molecular weight of 182.27 g/mol, XLogP of -0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 4742452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).