4-(4-methylpiperazin-1-yl)benzonitrile

Name: 4-(4-methylpiperazin-1-yl)benzonitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₅N₃ — CID 763205

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC4-(4-methylpiperazin-1-yl)benzonitrile

SMILESCN1CCN(c2ccc(C#N)cc2)CC1

InChIInChI=1S/C12H15N3/c1-14-6-8-15(9-7-14)12-4-2-11(10-13)3-5-12/h2-5H,6-9H2,1H3

InChIKeyZSDPKKGOSKXEHN-UHFFFAOYSA-N

MW201.27 g/mol

LogP1.31

Rot. Bonds1

About 4-(4-methylpiperazin-1-yl)benzonitrile

4-(4-methylpiperazin-1-yl)benzonitrile (PubChem CID 763205) has the molecular formula C₁₂H₁₅N₃ and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name	4-(4-methylpiperazin-1-yl)benzonitrile
PubChem CID	763205
Molecular Formula	C₁₂H₁₅N₃
Molecular Weight	201.27 g/mol
Exact Mass	201.13
IUPAC Name	4-(4-methylpiperazin-1-yl)benzonitrile
SMILES	CN1CCN(c2ccc(C#N)cc2)CC1
InChI	InChI=1S/C12H15N3/c1-14-6-8-15(9-7-14)12-4-2-11(10-13)3-5-12/h2-5H,6-9H2,1H3
InChIKey	ZSDPKKGOSKXEHN-UHFFFAOYSA-N
XLogP	1.31
TPSA	30.27 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	1
Heavy Atoms	15
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	201.27
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)benzonitrile?

The IUPAC name of 4-(4-methylpiperazin-1-yl)benzonitrile (CID 763205) is 4-(4-methylpiperazin-1-yl)benzonitrile.

What is the SMILES notation for 4-(4-methylpiperazin-1-yl)benzonitrile?

The canonical SMILES for 4-(4-methylpiperazin-1-yl)benzonitrile is CN1CCN(c2ccc(C#N)cc2)CC1.

What is the InChIKey of 4-(4-methylpiperazin-1-yl)benzonitrile?

The InChIKey is ZSDPKKGOSKXEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-14-6-8-15(9-7-14)12-4-2-11(10-13)3-5-12/h2-5H,6-9H2,1H3.

What are the key properties of 4-(4-methylpiperazin-1-yl)benzonitrile?

4-(4-methylpiperazin-1-yl)benzonitrile has a molecular weight of 201.27 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 763205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 763205 — identifiers, structure, computed properties (public domain)

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