4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile

C16H23N3 — CID 11107993

IUPAC4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
SMILESCc1cccc(N2CCN(CCCC#N)CC2)c1C
InChIInChI=1S/C16H23N3/c1-14-6-5-7-16(15(14)2)19-12-10-18(11-13-19)9-4-3-8-17/h5-7H,3-4,9-13H2,1-2H3
InChIKeyIUONCOBBCJBURT-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.73
Rot. Bonds4

About 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile

4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile (PubChem CID 11107993) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
PubChem CID11107993
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
SMILESCc1cccc(N2CCN(CCCC#N)CC2)c1C
InChIInChI=1S/C16H23N3/c1-14-6-5-7-16(15(14)2)19-12-10-18(11-13-19)9-4-3-8-17/h5-7H,3-4,9-13H2,1-2H3
InChIKeyIUONCOBBCJBURT-UHFFFAOYSA-N
XLogP2.73
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.73
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

1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 63028279
4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile
CID 43086163
4-[4-(2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 586071
3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile
CID 22397534
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethoxy]ethanol
CID 61071831
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-amine
CID 22689441
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine
CID 81084496
5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile
CID 78823634
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid
CID 63028507
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride
CID 10224460
3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile
CID 117028309

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile (CID 11107993) is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile is Cc1cccc(N2CCN(CCCC#N)CC2)c1C.
What is the InChIKey of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile?
The InChIKey is IUONCOBBCJBURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-14-6-5-7-16(15(14)2)19-12-10-18(11-13-19)9-4-3-8-17/h5-7H,3-4,9-13H2,1-2H3.
What are the key properties of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile?
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile has a molecular weight of 257.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 11107993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).