4-[(4-methylpiperazin-1-yl)methyl]benzonitrile

C13H17N3 — CID 7537612

IUPAC4-[(4-methylpiperazin-1-yl)methyl]benzonitrile
SMILESCN1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C13H17N3/c1-15-6-8-16(9-7-15)11-13-4-2-12(10-14)3-5-13/h2-5H,6-9,11H2,1H3
InChIKeyIVSYNRMJMLDSIB-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.31
Rot. Bonds2

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

4-[(4-methylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 7537612) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]benzonitrile
PubChem CID7537612
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]benzonitrile
SMILESCN1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C13H17N3/c1-15-6-8-16(9-7-15)11-13-4-2-12(10-14)3-5-13/h2-5H,6-9,11H2,1H3
InChIKeyIVSYNRMJMLDSIB-UHFFFAOYSA-N
XLogP1.31
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]benzonitrile (CID 7537612) is 4-[(4-methylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]benzonitrile is CN1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is IVSYNRMJMLDSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-15-6-8-16(9-7-15)11-13-4-2-12(10-14)3-5-13/h2-5H,6-9,11H2,1H3.
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]benzonitrile?
4-[(4-methylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.31, 2 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)methyl]benzonitrile is sourced from PubChem (CID 7537612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).