2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]butanenitrile

C14H19BrN4 — CID 104797249

IUPAC2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C14H19BrN4/c1-2-14(9-16)19-7-5-18(6-8-19)11-13-4-3-12(15)10-17-13/h3-4,10,14H,2,5-8,11H2,1H3
InChIKeyQTBHPRNXGIJJNO-UHFFFAOYSA-N
MW323.24 g/mol
LogP2.26
Rot. Bonds4

About 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]butanenitrile

2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]butanenitrile (PubChem CID 104797249) has the molecular formula C14H19BrN4 and a molecular weight of 323.24 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]butanenitrile
PubChem CID104797249
Molecular FormulaC14H19BrN4
Molecular Weight323.24 g/mol
Exact Mass322.08
IUPAC Name2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C14H19BrN4/c1-2-14(9-16)19-7-5-18(6-8-19)11-13-4-3-12(15)10-17-13/h3-4,10,14H,2,5-8,11H2,1H3
InChIKeyQTBHPRNXGIJJNO-UHFFFAOYSA-N
XLogP2.26
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]butanenitrile (CID 104797249) is 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(Cc2ccc(Br)cn2)CC1.
What is the InChIKey of 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]butanenitrile?
The InChIKey is QTBHPRNXGIJJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4/c1-2-14(9-16)19-7-5-18(6-8-19)11-13-4-3-12(15)10-17-13/h3-4,10,14H,2,5-8,11H2,1H3.
What are the key properties of 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]butanenitrile?
2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]butanenitrile has a molecular weight of 323.24 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 104797249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).