5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile

C15H17ClN4 — CID 63343941

IUPAC5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile
SMILESCCC(C#N)N1CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C15H17ClN4/c1-2-14(11-18)19-5-7-20(8-6-19)15-4-3-13(16)9-12(15)10-17/h3-4,9,14H,2,5-8H2,1H3
InChIKeyVIMWBJCJMHOVCD-UHFFFAOYSA-N
MW288.78 g/mol
LogP2.64
Rot. Bonds3

About 5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile

5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile (PubChem CID 63343941) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile
PubChem CID63343941
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile
SMILESCCC(C#N)N1CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C15H17ClN4/c1-2-14(11-18)19-5-7-20(8-6-19)15-4-3-13(16)9-12(15)10-17/h3-4,9,14H,2,5-8H2,1H3
InChIKeyVIMWBJCJMHOVCD-UHFFFAOYSA-N
XLogP2.64
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile
CID 114901227
5-chloro-2-[4-(2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62776920
2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile
CID 63343668
2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile
CID 63344065
5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 55078571
2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile
CID 114849075
5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 62930587
2-[4-(1-cyanopropyl)piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 63344062
5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile
CID 114890643
2-(4-quinolin-4-ylpiperazin-1-yl)butanenitrile
CID 63343798
2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile
CID 66202012
5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile
CID 63620950

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile (CID 63343941) is 5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile is CCC(C#N)N1CCN(c2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of 5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile?
The InChIKey is VIMWBJCJMHOVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-2-14(11-18)19-5-7-20(8-6-19)15-4-3-13(16)9-12(15)10-17/h3-4,9,14H,2,5-8H2,1H3.
What are the key properties of 5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile?
5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile has a molecular weight of 288.78 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 63343941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).