2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile

C13H16BrN3 — CID 114086796

IUPAC2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile
SMILESCC1CN(C)CCN1c1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H16BrN3/c1-10-9-16(2)5-6-17(10)12-4-3-11(8-15)13(14)7-12/h3-4,7,10H,5-6,9H2,1-2H3
InChIKeyOTTQQNDGCYLTCH-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.46
Rot. Bonds1

About 2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile

2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile (PubChem CID 114086796) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile
PubChem CID114086796
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile
SMILESCC1CN(C)CCN1c1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H16BrN3/c1-10-9-16(2)5-6-17(10)12-4-3-11(8-15)13(14)7-12/h3-4,7,10H,5-6,9H2,1-2H3
InChIKeyOTTQQNDGCYLTCH-UHFFFAOYSA-N
XLogP2.46
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile
CID 107280736
2-bromo-4-(4-phenylpiperazin-1-yl)benzonitrile
CID 107275801
2,4-dimethyl-1-[3-(4-methylpiperazin-1-yl)phenyl]piperazine
CID 175508761
2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile
CID 114087404
2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
CID 107276305
2-fluoro-4-(2-methylpyrrolidin-1-yl)benzonitrile
CID 115367210
5-amino-2-(2,4-dimethylpiperazin-1-yl)pyridine-3-carbonitrile
CID 114086186
3-bromo-5-(2,4-dimethyl-1,4-diazepan-1-yl)benzonitrile
CID 114086783
2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile
CID 130160926
2-bromo-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile
CID 107276480
1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107275319
4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile
CID 115313477

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile (CID 114086796) is 2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile is CC1CN(C)CCN1c1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile?
The InChIKey is OTTQQNDGCYLTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-10-9-16(2)5-6-17(10)12-4-3-11(8-15)13(14)7-12/h3-4,7,10H,5-6,9H2,1-2H3.
What are the key properties of 2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile?
2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile has a molecular weight of 294.20 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 114086796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).