3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile

C15H21BrN4 — CID 102816254

IUPAC3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile
SMILESCN(C)CCN1CCN(c2cc(Br)cc(C#N)c2)CC1
InChIInChI=1S/C15H21BrN4/c1-18(2)3-4-19-5-7-20(8-6-19)15-10-13(12-17)9-14(16)11-15/h9-11H,3-8H2,1-2H3
InChIKeyLJRVUHKCCFCLTN-UHFFFAOYSA-N
MW337.27 g/mol
LogP2.00
Rot. Bonds4

About 3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile

3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile (PubChem CID 102816254) has the molecular formula C15H21BrN4 and a molecular weight of 337.27 g/mol. Its IUPAC name is 3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile
PubChem CID102816254
Molecular FormulaC15H21BrN4
Molecular Weight337.27 g/mol
Exact Mass336.09
IUPAC Name3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile
SMILESCN(C)CCN1CCN(c2cc(Br)cc(C#N)c2)CC1
InChIInChI=1S/C15H21BrN4/c1-18(2)3-4-19-5-7-20(8-6-19)15-10-13(12-17)9-14(16)11-15/h9-11H,3-8H2,1-2H3
InChIKeyLJRVUHKCCFCLTN-UHFFFAOYSA-N
XLogP2.00
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(4-ethylpiperazin-1-yl)benzonitrile
CID 102815136
3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile
CID 102816322
3-bromo-5-thiomorpholin-4-ylbenzonitrile
CID 102815217
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile
CID 115367471
3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile
CID 102819118
3-bromo-5-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 102816721
3-(4-propylpiperazin-1-yl)benzonitrile
CID 22397822
2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 107533623
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile
CID 114481164
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
3-bromo-5-(4-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile
CID 102818973
3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile
CID 102957756

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile (CID 102816254) is 3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile is CN(C)CCN1CCN(c2cc(Br)cc(C#N)c2)CC1.
What is the InChIKey of 3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile?
The InChIKey is LJRVUHKCCFCLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4/c1-18(2)3-4-19-5-7-20(8-6-19)15-10-13(12-17)9-14(16)11-15/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile?
3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile has a molecular weight of 337.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 102816254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).