5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile

C13H18N4 — CID 107927739

IUPAC5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile
SMILESCc1ccc(NN2CCN(C)CC2)c(C#N)c1
InChIInChI=1S/C13H18N4/c1-11-3-4-13(12(9-11)10-14)15-17-7-5-16(2)6-8-17/h3-4,9,15H,5-8H2,1-2H3
InChIKeyCJCAKDNVWKHPHI-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.44
Rot. Bonds2

About 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile

5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile (PubChem CID 107927739) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile
PubChem CID107927739
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile
SMILESCc1ccc(NN2CCN(C)CC2)c(C#N)c1
InChIInChI=1S/C13H18N4/c1-11-3-4-13(12(9-11)10-14)15-17-7-5-16(2)6-8-17/h3-4,9,15H,5-8H2,1-2H3
InChIKeyCJCAKDNVWKHPHI-UHFFFAOYSA-N
XLogP1.44
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.44
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]benzonitrile
CID 83016372
5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide
CID 114017130
2-(2,2-dimethylhydrazinyl)-5-methylbenzonitrile
CID 107927736
2,6-dimethyl-4-[(4-methylpiperazin-1-yl)amino]pyridine-3-carbonitrile
CID 83015551
5-methyl-2-(2-piperazin-1-ylethylamino)benzonitrile
CID 114017441
2-(3,5-dimethylanilino)-5-methylbenzonitrile
CID 107926938
5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107927013
2-[(1-hydroxycyclopentyl)methylamino]-5-methylbenzonitrile
CID 107931300
2-[(4-methylpiperazin-1-yl)amino]quinoline-4-carbonitrile
CID 83015311
5-amino-2-[(4-methylpiperazin-1-yl)amino]pyridine-3-carbonitrile
CID 83003145
2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile
CID 107931306

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile?
The IUPAC name of 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile (CID 107927739) is 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile.
What is the SMILES notation for 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile?
The canonical SMILES for 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile is Cc1ccc(NN2CCN(C)CC2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile?
The InChIKey is CJCAKDNVWKHPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-11-3-4-13(12(9-11)10-14)15-17-7-5-16(2)6-8-17/h3-4,9,15H,5-8H2,1-2H3.
What are the key properties of 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile?
5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile is sourced from PubChem (CID 107927739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).