2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile

C15H21N3 — CID 63609164

IUPAC2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile
SMILESCCC1CN(Cc2ccccc2C#N)CCN1C
InChIInChI=1S/C15H21N3/c1-3-15-12-18(9-8-17(15)2)11-14-7-5-4-6-13(14)10-16/h4-7,15H,3,8-9,11-12H2,1-2H3
InChIKeyNTWUDGGNKOLVRC-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.08
Rot. Bonds3

About 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile

2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 63609164) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile
PubChem CID63609164
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile
SMILESCCC1CN(Cc2ccccc2C#N)CCN1C
InChIInChI=1S/C15H21N3/c1-3-15-12-18(9-8-17(15)2)11-14-7-5-4-6-13(14)10-16/h4-7,15H,3,8-9,11-12H2,1-2H3
InChIKeyNTWUDGGNKOLVRC-UHFFFAOYSA-N
XLogP2.08
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 107114952
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 63620460
2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
CID 135177597
2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile
CID 107106901
2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 55136618
2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile
CID 63339171
2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137334393
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344633
2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311278
4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid
CID 114485539
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 8693348

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile (CID 63609164) is 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile is CCC1CN(Cc2ccccc2C#N)CCN1C.
What is the InChIKey of 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is NTWUDGGNKOLVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-3-15-12-18(9-8-17(15)2)11-14-7-5-4-6-13(14)10-16/h4-7,15H,3,8-9,11-12H2,1-2H3.
What are the key properties of 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile?
2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 63609164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).