3-[2-(2-cyanoethylamino)propylamino]propanenitrile

C9H16N4 — CID 11126863

IUPAC3-[2-(2-cyanoethylamino)propylamino]propanenitrile
SMILESCC(CNCCC#N)NCCC#N
InChIInChI=1S/C9H16N4/c1-9(13-7-3-5-11)8-12-6-2-4-10/h9,12-13H,2-3,6-8H2,1H3
InChIKeyRLCQHPZAPCADIJ-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.38
Rot. Bonds7

About 3-[2-(2-cyanoethylamino)propylamino]propanenitrile

3-[2-(2-cyanoethylamino)propylamino]propanenitrile (PubChem CID 11126863) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-[2-(2-cyanoethylamino)propylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-cyanoethylamino)propylamino]propanenitrile
PubChem CID11126863
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name3-[2-(2-cyanoethylamino)propylamino]propanenitrile
SMILESCC(CNCCC#N)NCCC#N
InChIInChI=1S/C9H16N4/c1-9(13-7-3-5-11)8-12-6-2-4-10/h9,12-13H,2-3,6-8H2,1H3
InChIKeyRLCQHPZAPCADIJ-UHFFFAOYSA-N
XLogP0.38
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanoethylamino)propylamino]propanenitrile?
The IUPAC name of 3-[2-(2-cyanoethylamino)propylamino]propanenitrile (CID 11126863) is 3-[2-(2-cyanoethylamino)propylamino]propanenitrile.
What is the SMILES notation for 3-[2-(2-cyanoethylamino)propylamino]propanenitrile?
The canonical SMILES for 3-[2-(2-cyanoethylamino)propylamino]propanenitrile is CC(CNCCC#N)NCCC#N.
What is the InChIKey of 3-[2-(2-cyanoethylamino)propylamino]propanenitrile?
The InChIKey is RLCQHPZAPCADIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-9(13-7-3-5-11)8-12-6-2-4-10/h9,12-13H,2-3,6-8H2,1H3.
What are the key properties of 3-[2-(2-cyanoethylamino)propylamino]propanenitrile?
3-[2-(2-cyanoethylamino)propylamino]propanenitrile has a molecular weight of 180.25 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanoethylamino)propylamino]propanenitrile is sourced from PubChem (CID 11126863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).