4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile

C14H18ClN3 — CID 43086163

IUPAC4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile
SMILESN#CCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C14H18ClN3/c15-13-5-1-2-6-14(13)18-11-9-17(10-12-18)8-4-3-7-16/h1-2,5-6H,3-4,8-12H2
InChIKeyURVQGLDWYVFHET-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.77
Rot. Bonds4

About 4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile

4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile (PubChem CID 43086163) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile
PubChem CID43086163
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile
SMILESN#CCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C14H18ClN3/c15-13-5-1-2-6-14(13)18-11-9-17(10-12-18)8-4-3-7-16/h1-2,5-6H,3-4,8-12H2
InChIKeyURVQGLDWYVFHET-UHFFFAOYSA-N
XLogP2.77
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 52.77
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

4-[4-(2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 586071
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
5-[4-(2-chlorophenyl)piperazin-1-yl]-2,2-diphenylpentanenitrile
CID 102175155
2-[4-(2-cyanoethyl)piperazin-1-yl]benzonitrile
CID 117028312
3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile
CID 117028309
1-(3-azidopropyl)-4-(2-chlorophenyl)piperazine
CID 61396678
4-(1,3-dihydroisoindol-2-yl)butanenitrile
CID 62205378
4-[4-(2-chlorophenyl)piperazin-1-yl]butan-2-amine
CID 60842133
5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile
CID 78823634
2-amino-N-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]acetamide
CID 119902706
4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 169211159
3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856451

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile (CID 43086163) is 4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile is N#CCCCN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile?
The InChIKey is URVQGLDWYVFHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c15-13-5-1-2-6-14(13)18-11-9-17(10-12-18)8-4-3-7-16/h1-2,5-6H,3-4,8-12H2.
What are the key properties of 4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile?
4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile has a molecular weight of 263.77 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 43086163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).