3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile

C14H19N3 — CID 71877621

IUPAC3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
SMILESCC1CN(C)CCN1Cc1cccc(C#N)c1
InChIInChI=1S/C14H19N3/c1-12-10-16(2)6-7-17(12)11-14-5-3-4-13(8-14)9-15/h3-5,8,12H,6-7,10-11H2,1-2H3
InChIKeyUIHHHLXPRKELDG-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.69
Rot. Bonds2

About 3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile

3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 71877621) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
PubChem CID71877621
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
SMILESCC1CN(C)CCN1Cc1cccc(C#N)c1
InChIInChI=1S/C14H19N3/c1-12-10-16(2)6-7-17(12)11-14-5-3-4-13(8-14)9-15/h3-5,8,12H,6-7,10-11H2,1-2H3
InChIKeyUIHHHLXPRKELDG-UHFFFAOYSA-N
XLogP1.69
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile
CID 80505133
3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
CID 43429112
1-benzyl-2,4-dimethylpiperazine;ethane
CID 145145723
3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 95346828
3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 95301302
3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile
CID 114221055
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile
CID 81203398
3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 134204297
3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzonitrile
CID 62545532
3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzonitrile
CID 133109786
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408898

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile (CID 71877621) is 3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile is CC1CN(C)CCN1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is UIHHHLXPRKELDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-12-10-16(2)6-7-17(12)11-14-5-3-4-13(8-14)9-15/h3-5,8,12H,6-7,10-11H2,1-2H3.
What are the key properties of 3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile?
3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 71877621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).