4-(piperazin-1-ylmethyl)benzonitrile

C12H15N3 — CID 2060892

IUPAC4-(piperazin-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C12H15N3/c13-9-11-1-3-12(4-2-11)10-15-7-5-14-6-8-15/h1-4,14H,5-8,10H2
InChIKeyRPOOHOJBILYQET-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.96
Rot. Bonds2

About 4-(piperazin-1-ylmethyl)benzonitrile

4-(piperazin-1-ylmethyl)benzonitrile (PubChem CID 2060892) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-(piperazin-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(piperazin-1-ylmethyl)benzonitrile
PubChem CID2060892
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name4-(piperazin-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C12H15N3/c13-9-11-1-3-12(4-2-11)10-15-7-5-14-6-8-15/h1-4,14H,5-8,10H2
InChIKeyRPOOHOJBILYQET-UHFFFAOYSA-N
XLogP0.96
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(piperazin-1-ylmethyl)benzonitrile?
The IUPAC name of 4-(piperazin-1-ylmethyl)benzonitrile (CID 2060892) is 4-(piperazin-1-ylmethyl)benzonitrile.
What is the SMILES notation for 4-(piperazin-1-ylmethyl)benzonitrile?
The canonical SMILES for 4-(piperazin-1-ylmethyl)benzonitrile is N#Cc1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 4-(piperazin-1-ylmethyl)benzonitrile?
The InChIKey is RPOOHOJBILYQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c13-9-11-1-3-12(4-2-11)10-15-7-5-14-6-8-15/h1-4,14H,5-8,10H2.
What are the key properties of 4-(piperazin-1-ylmethyl)benzonitrile?
4-(piperazin-1-ylmethyl)benzonitrile has a molecular weight of 201.27 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperazin-1-ylmethyl)benzonitrile is sourced from PubChem (CID 2060892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).