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

C13H16N4 — CID 2343693

IUPAC4-[(4-methylpiperazin-1-yl)iminomethyl]benzonitrile
SMILESCN1CCN(N=Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C13H16N4/c1-16-6-8-17(9-7-16)15-11-13-4-2-12(10-14)3-5-13/h2-5,11H,6-9H2,1H3
InChIKeyCQXFPCOFPGWZQN-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.14
Rot. Bonds2

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

4-[(4-methylpiperazin-1-yl)iminomethyl]benzonitrile (PubChem CID 2343693) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)iminomethyl]benzonitrile
PubChem CID2343693
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name4-[(4-methylpiperazin-1-yl)iminomethyl]benzonitrile
SMILESCN1CCN(N=Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C13H16N4/c1-16-6-8-17(9-7-16)15-11-13-4-2-12(10-14)3-5-13/h2-5,11H,6-9H2,1H3
InChIKeyCQXFPCOFPGWZQN-UHFFFAOYSA-N
XLogP1.14
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(piperidin-1-yliminomethyl)benzonitrile
CID 2391650
1-(3,4-dimethoxyphenyl)-N-(4-methylpiperazin-1-yl)methanimine
CID 869996
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
[4-(aminomethyl)phenyl]methanol;4-(hydroxymethyl)benzonitrile;N-[[4-(hydroxymethyl)phenyl]methyl]-5-nitrofuran-2-carboxamide;N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide;5-nitrofuran-2-carboxylic acid
CID 172948961
4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
4-[(E)-2-(1-methylpiperidin-4-yl)ethenyl]benzonitrile
CID 144554606
4-(ethyliminomethyl)benzonitrile
CID 12927009
N-benzyl-N-ethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]aniline
CID 6901390
sodium 4-[(Z)-oxidoiminomethyl]benzonitrile
CID 101116891
4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzonitrile
CID 2455890
4-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 78909293
4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]benzonitrile
CID 3900025

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)iminomethyl]benzonitrile?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)iminomethyl]benzonitrile (CID 2343693) is 4-[(4-methylpiperazin-1-yl)iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)iminomethyl]benzonitrile?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)iminomethyl]benzonitrile is CN1CCN(N=Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)iminomethyl]benzonitrile?
The InChIKey is CQXFPCOFPGWZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-16-6-8-17(9-7-16)15-11-13-4-2-12(10-14)3-5-13/h2-5,11H,6-9H2,1H3.
What are the key properties of 4-[(4-methylpiperazin-1-yl)iminomethyl]benzonitrile?
4-[(4-methylpiperazin-1-yl)iminomethyl]benzonitrile has a molecular weight of 228.30 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)iminomethyl]benzonitrile is sourced from PubChem (CID 2343693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).