2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanenitrile

C13H26N4 — CID 63634360

IUPAC2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanenitrile
SMILESCCCNC(C#N)CN1CCN(C)C(C)(C)C1
InChIInChI=1S/C13H26N4/c1-5-6-15-12(9-14)10-17-8-7-16(4)13(2,3)11-17/h12,15H,5-8,10-11H2,1-4H3
InChIKeyMAJYQSVRICLKGJ-UHFFFAOYSA-N
MW238.38 g/mol
LogP0.90
Rot. Bonds5

About 2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanenitrile

2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanenitrile (PubChem CID 63634360) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is 2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanenitrile
PubChem CID63634360
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC Name2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanenitrile
SMILESCCCNC(C#N)CN1CCN(C)C(C)(C)C1
InChIInChI=1S/C13H26N4/c1-5-6-15-12(9-14)10-17-8-7-16(4)13(2,3)11-17/h12,15H,5-8,10-11H2,1-4H3
InChIKeyMAJYQSVRICLKGJ-UHFFFAOYSA-N
XLogP0.90
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanenitrile?
The IUPAC name of 2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanenitrile (CID 63634360) is 2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanenitrile.
What is the SMILES notation for 2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanenitrile?
The canonical SMILES for 2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanenitrile is CCCNC(C#N)CN1CCN(C)C(C)(C)C1.
What is the InChIKey of 2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanenitrile?
The InChIKey is MAJYQSVRICLKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-5-6-15-12(9-14)10-17-8-7-16(4)13(2,3)11-17/h12,15H,5-8,10-11H2,1-4H3.
What are the key properties of 2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanenitrile?
2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanenitrile has a molecular weight of 238.38 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanenitrile is sourced from PubChem (CID 63634360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).