3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile

C12H15BrN4 — CID 83016372

IUPAC3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile
SMILESCN1CCN(Nc2ccc(C#N)cc2Br)CC1
InChIInChI=1S/C12H15BrN4/c1-16-4-6-17(7-5-16)15-12-3-2-10(9-14)8-11(12)13/h2-3,8,15H,4-7H2,1H3
InChIKeyKULZAFMBSVSTCL-UHFFFAOYSA-N
MW295.18 g/mol
LogP1.90
Rot. Bonds2

About 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile

3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile (PubChem CID 83016372) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile
PubChem CID83016372
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC Name3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile
SMILESCN1CCN(Nc2ccc(C#N)cc2Br)CC1
InChIInChI=1S/C12H15BrN4/c1-16-4-6-17(7-5-16)15-12-3-2-10(9-14)8-11(12)13/h2-3,8,15H,4-7H2,1H3
InChIKeyKULZAFMBSVSTCL-UHFFFAOYSA-N
XLogP1.90
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile
CID 83016024
3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide
CID 83015687
3-bromo-4-(pyrrol-1-ylamino)benzonitrile
CID 82809934
5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile
CID 107927739
3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile
CID 82798004
4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile
CID 82809933
3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024719
3-chloro-4-(piperidin-1-ylamino)benzonitrile
CID 83016365
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile
CID 82797280
3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 43722901

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile (CID 83016372) is 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile is CN1CCN(Nc2ccc(C#N)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile?
The InChIKey is KULZAFMBSVSTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-16-4-6-17(7-5-16)15-12-3-2-10(9-14)8-11(12)13/h2-3,8,15H,4-7H2,1H3.
What are the key properties of 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile?
3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile has a molecular weight of 295.18 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile is sourced from PubChem (CID 83016372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).