3-[bis(but-3-enyl)amino]propanenitrile

C11H18N2 — CID 139265602

IUPAC3-[bis(but-3-enyl)amino]propanenitrile
SMILESC=CCCN(CCC#N)CCC=C
InChIInChI=1S/C11H18N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-4H,1-2,5-7,9-11H2
InChIKeyCCJOECFJUGSJOF-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.35
Rot. Bonds8

About 3-[bis(but-3-enyl)amino]propanenitrile

3-[bis(but-3-enyl)amino]propanenitrile (PubChem CID 139265602) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-[bis(but-3-enyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[bis(but-3-enyl)amino]propanenitrile
PubChem CID139265602
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name3-[bis(but-3-enyl)amino]propanenitrile
SMILESC=CCCN(CCC#N)CCC=C
InChIInChI=1S/C11H18N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-4H,1-2,5-7,9-11H2
InChIKeyCCJOECFJUGSJOF-UHFFFAOYSA-N
XLogP2.35
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl(prop-2-enyl)cyanamide;ethane
CID 142360171
3-[2-cyanoethyl-[2-(methylideneamino)ethyl]amino]propanenitrile
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oct-7-enenitrile
CID 10909562
3-[2-cyanoethyl(hexyl)amino]propanenitrile
CID 16733110
tetradeca-4,13-dienenitrile
CID 76548823
3-(N-hept-6-enylanilino)propanenitrile
CID 107007214
3-[2-cyanoethyl(3-methoxypropyl)amino]propanenitrile
CID 22497852
4-but-3-enylsulfanylbutanenitrile
CID 126992432
3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid
CID 88674776
3-[3-[2-cyanoethyl-[3-(2-cyanoethylamino)propyl]amino]propylamino]propanenitrile
CID 102421593
heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate
CID 155720091
3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile
CID 100994583

Frequently Asked Questions

What is the IUPAC name of 3-[bis(but-3-enyl)amino]propanenitrile?
The IUPAC name of 3-[bis(but-3-enyl)amino]propanenitrile (CID 139265602) is 3-[bis(but-3-enyl)amino]propanenitrile.
What is the SMILES notation for 3-[bis(but-3-enyl)amino]propanenitrile?
The canonical SMILES for 3-[bis(but-3-enyl)amino]propanenitrile is C=CCCN(CCC#N)CCC=C.
What is the InChIKey of 3-[bis(but-3-enyl)amino]propanenitrile?
The InChIKey is CCJOECFJUGSJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-4H,1-2,5-7,9-11H2.
What are the key properties of 3-[bis(but-3-enyl)amino]propanenitrile?
3-[bis(but-3-enyl)amino]propanenitrile has a molecular weight of 178.28 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(but-3-enyl)amino]propanenitrile is sourced from PubChem (CID 139265602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).