3-[2-(4-methylpiperazin-1-yl)ethyl-(2-methylpropyl)amino]propanenitrile

C14H28N4 — CID 82892301

IUPAC3-[2-(4-methylpiperazin-1-yl)ethyl-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)CCN1CCN(C)CC1
InChIInChI=1S/C14H28N4/c1-14(2)13-18(6-4-5-15)12-11-17-9-7-16(3)8-10-17/h14H,4,6-13H2,1-3H3
InChIKeyXTZOVWIBOWGMQV-UHFFFAOYSA-N
MW252.41 g/mol
LogP1.11
Rot. Bonds7

About 3-[2-(4-methylpiperazin-1-yl)ethyl-(2-methylpropyl)amino]propanenitrile

3-[2-(4-methylpiperazin-1-yl)ethyl-(2-methylpropyl)amino]propanenitrile (PubChem CID 82892301) has the molecular formula C14H28N4 and a molecular weight of 252.41 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)ethyl-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)ethyl-(2-methylpropyl)amino]propanenitrile
PubChem CID82892301
Molecular FormulaC14H28N4
Molecular Weight252.41 g/mol
Exact Mass252.23
IUPAC Name3-[2-(4-methylpiperazin-1-yl)ethyl-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)CCN1CCN(C)CC1
InChIInChI=1S/C14H28N4/c1-14(2)13-18(6-4-5-15)12-11-17-9-7-16(3)8-10-17/h14H,4,6-13H2,1-3H3
InChIKeyXTZOVWIBOWGMQV-UHFFFAOYSA-N
XLogP1.11
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)ethyl-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)ethyl-(2-methylpropyl)amino]propanenitrile (CID 82892301) is 3-[2-(4-methylpiperazin-1-yl)ethyl-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)ethyl-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)ethyl-(2-methylpropyl)amino]propanenitrile is CC(C)CN(CCC#N)CCN1CCN(C)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)ethyl-(2-methylpropyl)amino]propanenitrile?
The InChIKey is XTZOVWIBOWGMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4/c1-14(2)13-18(6-4-5-15)12-11-17-9-7-16(3)8-10-17/h14H,4,6-13H2,1-3H3.
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)ethyl-(2-methylpropyl)amino]propanenitrile?
3-[2-(4-methylpiperazin-1-yl)ethyl-(2-methylpropyl)amino]propanenitrile has a molecular weight of 252.41 g/mol, XLogP of 1.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)ethyl-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 82892301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).