5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile

C16H22ClN3 — CID 78823634

IUPAC5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile
SMILESCc1ccc(Cl)cc1N1CCN(CCCCC#N)CC1
InChIInChI=1S/C16H22ClN3/c1-14-5-6-15(17)13-16(14)20-11-9-19(10-12-20)8-4-2-3-7-18/h5-6,13H,2-4,8-12H2,1H3
InChIKeySPDMTAQJRMETLV-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.46
Rot. Bonds5

About 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile

5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile (PubChem CID 78823634) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile.

Molecular Properties

Compound Name5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile
PubChem CID78823634
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile
SMILESCc1ccc(Cl)cc1N1CCN(CCCCC#N)CC1
InChIInChI=1S/C16H22ClN3/c1-14-5-6-15(17)13-16(14)20-11-9-19(10-12-20)8-4-2-3-7-18/h5-6,13H,2-4,8-12H2,1H3
InChIKeySPDMTAQJRMETLV-UHFFFAOYSA-N
XLogP3.46
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butyl]-2H-1,3-benzothiazole
CID 141361968
4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile
CID 43086163
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
1-(5-chloro-2-methylphenyl)-4-(pyridin-4-ylmethyl)piperazine
CID 171130105
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N,N-diphenylacetamide
CID 4120374
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 22430304
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(1-cyanocyclopentyl)acetamide
CID 8591164
(2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile
CID 8591104
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111264281
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile
CID 82115548
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111264280

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile?
The IUPAC name of 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile (CID 78823634) is 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile.
What is the SMILES notation for 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile?
The canonical SMILES for 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile is Cc1ccc(Cl)cc1N1CCN(CCCCC#N)CC1.
What is the InChIKey of 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile?
The InChIKey is SPDMTAQJRMETLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-14-5-6-15(17)13-16(14)20-11-9-19(10-12-20)8-4-2-3-7-18/h5-6,13H,2-4,8-12H2,1H3.
What are the key properties of 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile?
5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile has a molecular weight of 291.83 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile is sourced from PubChem (CID 78823634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).