3-(2-cyanoethylamino)propanenitrile

C12H18N6 — CID 160846337

IUPAC3-(2-cyanoethylamino)propanenitrile
SMILESN#CCCNCCC#N.N#CCCNCCC#N
InChIInChI=1S/2C6H9N3/c2*7-3-1-5-9-6-2-4-8/h2*9H,1-2,5-6H2
InChIKeySIROPMGNLAXAOX-UHFFFAOYSA-N
MW246.32 g/mol
LogP0.81
Rot. Bonds8

About 3-(2-cyanoethylamino)propanenitrile

3-(2-cyanoethylamino)propanenitrile (PubChem CID 160846337) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is 3-(2-cyanoethylamino)propanenitrile.

Molecular Properties

Compound Name3-(2-cyanoethylamino)propanenitrile
PubChem CID160846337
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name3-(2-cyanoethylamino)propanenitrile
SMILESN#CCCNCCC#N.N#CCCNCCC#N
InChIInChI=1S/2C6H9N3/c2*7-3-1-5-9-6-2-4-8/h2*9H,1-2,5-6H2
InChIKeySIROPMGNLAXAOX-UHFFFAOYSA-N
XLogP0.81
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-cyanoethoxy)ethylamino]propanenitrile
CID 13446506
3-[2-(3-aminopropylamino)ethylamino]propanenitrile
CID 87435934
3-(10-aminodecylamino)propanenitrile
CID 129353819
3-(hex-5-ynylamino)propanenitrile
CID 106211843
3-[3-[2-cyanoethyl-[3-(2-cyanoethylamino)propyl]amino]propylamino]propanenitrile
CID 102421593
3-(2-aminoethylamino)propanenitrile;N-(2-aminoethyl)hydroxylamine
CID 174815402
3-(hex-5-enylamino)propanenitrile
CID 101282809
3-[2-[ethyl(methyl)amino]ethylamino]propanenitrile
CID 62639936
3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile
CID 100994583
3-[[3-amino-3-(dimethylamino)propyl]amino]propanenitrile
CID 88621674
sodium;2-(2-cyanoethylamino)acetic acid;hydride
CID 173295296
3-[[(E)-non-7-enyl]amino]propanenitrile
CID 101282852

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethylamino)propanenitrile?
The IUPAC name of 3-(2-cyanoethylamino)propanenitrile (CID 160846337) is 3-(2-cyanoethylamino)propanenitrile.
What is the SMILES notation for 3-(2-cyanoethylamino)propanenitrile?
The canonical SMILES for 3-(2-cyanoethylamino)propanenitrile is N#CCCNCCC#N.N#CCCNCCC#N.
What is the InChIKey of 3-(2-cyanoethylamino)propanenitrile?
The InChIKey is SIROPMGNLAXAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H9N3/c2*7-3-1-5-9-6-2-4-8/h2*9H,1-2,5-6H2.
What are the key properties of 3-(2-cyanoethylamino)propanenitrile?
3-(2-cyanoethylamino)propanenitrile has a molecular weight of 246.32 g/mol, XLogP of 0.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethylamino)propanenitrile is sourced from PubChem (CID 160846337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).