2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile

C15H21N3 — CID 65420308

IUPAC2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCc1ccc(C)c(C(C#N)N2CCN(C)CC2)c1
InChIInChI=1S/C15H21N3/c1-12-4-5-13(2)14(10-12)15(11-16)18-8-6-17(3)7-9-18/h4-5,10,15H,6-9H2,1-3H3
InChIKeyJWLDCUCHALYBDG-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.12
Rot. Bonds2

About 2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile

2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile (PubChem CID 65420308) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
PubChem CID65420308
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCc1ccc(C)c(C(C#N)N2CCN(C)CC2)c1
InChIInChI=1S/C15H21N3/c1-12-4-5-13(2)14(10-12)15(11-16)18-8-6-17(3)7-9-18/h4-5,10,15H,6-9H2,1-3H3
InChIKeyJWLDCUCHALYBDG-UHFFFAOYSA-N
XLogP2.12
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile
CID 84757120
2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)ethanol
CID 116860255
2-(2,4-dimethylphenyl)-2-morpholin-4-ylacetonitrile
CID 43803033
2-(4-acetylpiperazin-1-yl)-2-(2-hydroxy-5-methylphenyl)acetonitrile
CID 84757655
2-[cyano-(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 114018015
2-(2-hydroxy-5-methylphenyl)-2-morpholin-4-ylacetonitrile
CID 84757665
2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 51064468
2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile;hydrochloride
CID 45261293
(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 51675076
2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540214
2-(2-methylphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
CID 110349753
2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 79980179

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile (CID 65420308) is 2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile is Cc1ccc(C)c(C(C#N)N2CCN(C)CC2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The InChIKey is JWLDCUCHALYBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-12-4-5-13(2)14(10-12)15(11-16)18-8-6-17(3)7-9-18/h4-5,10,15H,6-9H2,1-3H3.
What are the key properties of 2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 65420308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).