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

C9H16N4O — CID 4740708

IUPAC3-[4-(2-aminoacetyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=O)CN)CC1
InChIInChI=1S/C9H16N4O/c10-2-1-3-12-4-6-13(7-5-12)9(14)8-11/h1,3-8,11H2
InChIKeyNJHGGPFPQGSEQH-UHFFFAOYSA-N
MW196.25 g/mol
LogP-1.00
Rot. Bonds3

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

3-[4-(2-aminoacetyl)piperazin-1-yl]propanenitrile (PubChem CID 4740708) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-[4-(2-aminoacetyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2-aminoacetyl)piperazin-1-yl]propanenitrile
PubChem CID4740708
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name3-[4-(2-aminoacetyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=O)CN)CC1
InChIInChI=1S/C9H16N4O/c10-2-1-3-12-4-6-13(7-5-12)9(14)8-11/h1,3-8,11H2
InChIKeyNJHGGPFPQGSEQH-UHFFFAOYSA-N
XLogP-1.00
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoacetyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(2-aminoacetyl)piperazin-1-yl]propanenitrile (CID 4740708) is 3-[4-(2-aminoacetyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(2-aminoacetyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(2-aminoacetyl)piperazin-1-yl]propanenitrile is N#CCCN1CCN(C(=O)CN)CC1.
What is the InChIKey of 3-[4-(2-aminoacetyl)piperazin-1-yl]propanenitrile?
The InChIKey is NJHGGPFPQGSEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c10-2-1-3-12-4-6-13(7-5-12)9(14)8-11/h1,3-8,11H2.
What are the key properties of 3-[4-(2-aminoacetyl)piperazin-1-yl]propanenitrile?
3-[4-(2-aminoacetyl)piperazin-1-yl]propanenitrile has a molecular weight of 196.25 g/mol, XLogP of -1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoacetyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 4740708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).