4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile

C14H19N3 — CID 63911420

IUPAC4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile
SMILESCC1CNCC(C)N1Cc1ccc(C#N)cc1
InChIInChI=1S/C14H19N3/c1-11-8-16-9-12(2)17(11)10-14-5-3-13(7-15)4-6-14/h3-6,11-12,16H,8-10H2,1-2H3
InChIKeyHWCAQDAEVSMNOK-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.74
Rot. Bonds2

About 4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile

4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 63911420) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile
PubChem CID63911420
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile
SMILESCC1CNCC(C)N1Cc1ccc(C#N)cc1
InChIInChI=1S/C14H19N3/c1-11-8-16-9-12(2)17(11)10-14-5-3-13(7-15)4-6-14/h3-6,11-12,16H,8-10H2,1-2H3
InChIKeyHWCAQDAEVSMNOK-UHFFFAOYSA-N
XLogP1.74
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2,6-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

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile (CID 63911420) is 4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile is CC1CNCC(C)N1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is HWCAQDAEVSMNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-11-8-16-9-12(2)17(11)10-14-5-3-13(7-15)4-6-14/h3-6,11-12,16H,8-10H2,1-2H3.
What are the key properties of 4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile?
4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 63911420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).