3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile

C13H16ClN3 — CID 12726738

IUPAC3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H16ClN3/c14-12-3-1-4-13(11-12)17-9-7-16(8-10-17)6-2-5-15/h1,3-4,11H,2,6-10H2
InChIKeyRQPPLPLEPVUEBY-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.38
Rot. Bonds3

About 3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile

3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile (PubChem CID 12726738) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile
PubChem CID12726738
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H16ClN3/c14-12-3-1-4-13(11-12)17-9-7-16(8-10-17)6-2-5-15/h1,3-4,11H,2,6-10H2
InChIKeyRQPPLPLEPVUEBY-UHFFFAOYSA-N
XLogP2.38
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile 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

2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium
CID 20756629
3-(4-naphthalen-2-ylpiperazin-1-yl)propanenitrile
CID 3044601
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
4-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]butanenitrile
CID 82346977
5-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxybenzoic acid
CID 4741741
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957
3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile
CID 3040008
3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide
CID 54788356
1-(3-chlorophenyl)-N,N-bis(2-cyanoethyl)piperidine-4-carboxamide
CID 17153115
1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]piperazine
CID 763195
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]pyrimidine
CID 171909306
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile (CID 12726738) is 3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile is N#CCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile?
The InChIKey is RQPPLPLEPVUEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c14-12-3-1-4-13(11-12)17-9-7-16(8-10-17)6-2-5-15/h1,3-4,11H,2,6-10H2.
What are the key properties of 3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile?
3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile has a molecular weight of 249.74 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 12726738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).