2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile

C14H16N4 — CID 107106228

IUPAC2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N1CCN(CC#N)CC1
InChIInChI=1S/C14H16N4/c1-12-3-2-4-13(11-16)14(12)18-9-7-17(6-5-15)8-10-18/h2-4H,6-10H2,1H3
InChIKeyKOBQUAWTRGIAOF-UHFFFAOYSA-N
MW240.31 g/mol
LogP1.51
Rot. Bonds2

About 2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile

2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile (PubChem CID 107106228) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile
PubChem CID107106228
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N1CCN(CC#N)CC1
InChIInChI=1S/C14H16N4/c1-12-3-2-4-13(11-16)14(12)18-9-7-17(6-5-15)8-10-18/h2-4H,6-10H2,1H3
InChIKeyKOBQUAWTRGIAOF-UHFFFAOYSA-N
XLogP1.51
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile
CID 107106229
2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
CID 107106376
2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile
CID 107106438
3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile
CID 22397534
2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile
CID 117028294
2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile
CID 107111828
2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile
CID 107106901
2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile
CID 107107056
3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile
CID 107111425
3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile
CID 107106863
3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid
CID 107106077
2-(2-ethylmorpholin-4-yl)-3-methylbenzonitrile
CID 107106497

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile?
The IUPAC name of 2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile (CID 107106228) is 2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile is Cc1cccc(C#N)c1N1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile?
The InChIKey is KOBQUAWTRGIAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-12-3-2-4-13(11-16)14(12)18-9-7-17(6-5-15)8-10-18/h2-4H,6-10H2,1H3.
What are the key properties of 2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile?
2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile has a molecular weight of 240.31 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 107106228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).