3-[1-[methyl(2-piperazin-1-ylethyl)amino]ethyl]benzonitrile

C16H24N4 — CID 63991133

IUPAC3-[1-[methyl(2-piperazin-1-ylethyl)amino]ethyl]benzonitrile
SMILESCC(c1cccc(C#N)c1)N(C)CCN1CCNCC1
InChIInChI=1S/C16H24N4/c1-14(16-5-3-4-15(12-16)13-17)19(2)10-11-20-8-6-18-7-9-20/h3-5,12,14,18H,6-11H2,1-2H3
InChIKeyJIWRAWSUKJSGKV-UHFFFAOYSA-N
MW272.40 g/mol
LogP1.46
Rot. Bonds5

About 3-[1-[methyl(2-piperazin-1-ylethyl)amino]ethyl]benzonitrile

3-[1-[methyl(2-piperazin-1-ylethyl)amino]ethyl]benzonitrile (PubChem CID 63991133) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 3-[1-[methyl(2-piperazin-1-ylethyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[methyl(2-piperazin-1-ylethyl)amino]ethyl]benzonitrile
PubChem CID63991133
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name3-[1-[methyl(2-piperazin-1-ylethyl)amino]ethyl]benzonitrile
SMILESCC(c1cccc(C#N)c1)N(C)CCN1CCNCC1
InChIInChI=1S/C16H24N4/c1-14(16-5-3-4-15(12-16)13-17)19(2)10-11-20-8-6-18-7-9-20/h3-5,12,14,18H,6-11H2,1-2H3
InChIKeyJIWRAWSUKJSGKV-UHFFFAOYSA-N
XLogP1.46
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluorophenyl)-N-methyl-N-(2-piperazin-1-ylethyl)ethanamine
CID 55168867
1-(2,6-difluorophenyl)-N-methyl-N-(2-piperazin-1-ylethyl)ethanamine
CID 63267675
3-[1-[methyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile
CID 106623014
3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
CID 171287624
3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 63265350
N-methyl-4-phenyl-N-(2-piperazin-1-ylethyl)butan-2-amine
CID 63267619
4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile
CID 61018016
3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile
CID 171308837
1-(4-fluorophenyl)-N-methyl-N-(2-piperazin-1-ylethyl)propan-1-amine
CID 63267366
2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone
CID 61310486
3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile
CID 171303452
3-[1-[methyl-(1-methylpyrazol-3-yl)amino]ethyl]benzonitrile
CID 122133325

Frequently Asked Questions

What is the IUPAC name of 3-[1-[methyl(2-piperazin-1-ylethyl)amino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[methyl(2-piperazin-1-ylethyl)amino]ethyl]benzonitrile (CID 63991133) is 3-[1-[methyl(2-piperazin-1-ylethyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[methyl(2-piperazin-1-ylethyl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[methyl(2-piperazin-1-ylethyl)amino]ethyl]benzonitrile is CC(c1cccc(C#N)c1)N(C)CCN1CCNCC1.
What is the InChIKey of 3-[1-[methyl(2-piperazin-1-ylethyl)amino]ethyl]benzonitrile?
The InChIKey is JIWRAWSUKJSGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-14(16-5-3-4-15(12-16)13-17)19(2)10-11-20-8-6-18-7-9-20/h3-5,12,14,18H,6-11H2,1-2H3.
What are the key properties of 3-[1-[methyl(2-piperazin-1-ylethyl)amino]ethyl]benzonitrile?
3-[1-[methyl(2-piperazin-1-ylethyl)amino]ethyl]benzonitrile has a molecular weight of 272.40 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[methyl(2-piperazin-1-ylethyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 63991133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).