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

C14H16N4 — CID 114018015

IUPAC2-[cyano-(4-methylpiperazin-1-yl)methyl]benzonitrile
SMILESCN1CCN(C(C#N)c2ccccc2C#N)CC1
InChIInChI=1S/C14H16N4/c1-17-6-8-18(9-7-17)14(11-16)13-5-3-2-4-12(13)10-15/h2-5,14H,6-9H2,1H3
InChIKeyCBIXHEDQHAACDA-UHFFFAOYSA-N
MW240.31 g/mol
LogP1.37
Rot. Bonds2

About 2-[cyano-(4-methylpiperazin-1-yl)methyl]benzonitrile

2-[cyano-(4-methylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 114018015) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[cyano-(4-methylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[cyano-(4-methylpiperazin-1-yl)methyl]benzonitrile
PubChem CID114018015
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name2-[cyano-(4-methylpiperazin-1-yl)methyl]benzonitrile
SMILESCN1CCN(C(C#N)c2ccccc2C#N)CC1
InChIInChI=1S/C14H16N4/c1-17-6-8-18(9-7-17)14(11-16)13-5-3-2-4-12(13)10-15/h2-5,14H,6-9H2,1H3
InChIKeyCBIXHEDQHAACDA-UHFFFAOYSA-N
XLogP1.37
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile;hydrochloride
CID 45261293
2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65420308
2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65420307
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
CID 65420538
ethane;bis(2-propan-2-ylbenzonitrile)
CID 67297775
2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 51064468
2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile
CID 112539509
2-[(S)-cyano(1,2,4-triazol-1-yl)methyl]benzonitrile
CID 1483173
2-[cyano(1,2,4-triazol-1-yl)methyl]benzonitrile
CID 3781022
2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 79980097
2-(2-bromophenyl)-2-piperidin-1-ylacetonitrile
CID 43802860

Frequently Asked Questions

What is the IUPAC name of 2-[cyano-(4-methylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[cyano-(4-methylpiperazin-1-yl)methyl]benzonitrile (CID 114018015) is 2-[cyano-(4-methylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[cyano-(4-methylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[cyano-(4-methylpiperazin-1-yl)methyl]benzonitrile is CN1CCN(C(C#N)c2ccccc2C#N)CC1.
What is the InChIKey of 2-[cyano-(4-methylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is CBIXHEDQHAACDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-17-6-8-18(9-7-17)14(11-16)13-5-3-2-4-12(13)10-15/h2-5,14H,6-9H2,1H3.
What are the key properties of 2-[cyano-(4-methylpiperazin-1-yl)methyl]benzonitrile?
2-[cyano-(4-methylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 240.31 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano-(4-methylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 114018015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).