2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile

C22H37N3 — CID 25093776

IUPAC2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile
SMILESCCCCC(CC)CN(/C=C/C=C(C#N)C#N)CC(CC)CCCC
InChIInChI=1S/C22H37N3/c1-5-9-12-20(7-3)18-25(15-11-14-22(16-23)17-24)19-21(8-4)13-10-6-2/h11,14-15,20-21H,5-10,12-13,18-19H2,1-4H3/b15-11+
InChIKeyAGFILONIPSZPFJ-RVDMUPIBSA-N
MW343.56 g/mol
LogP6.21
Rot. Bonds14

About 2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile

2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile (PubChem CID 25093776) has the molecular formula C22H37N3 and a molecular weight of 343.56 g/mol. Its IUPAC name is 2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile
PubChem CID25093776
Molecular FormulaC22H37N3
Molecular Weight343.56 g/mol
Exact Mass343.30
IUPAC Name2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile
SMILESCCCCC(CC)CN(/C=C/C=C(C#N)C#N)CC(CC)CCCC
InChIInChI=1S/C22H37N3/c1-5-9-12-20(7-3)18-25(15-11-14-22(16-23)17-24)19-21(8-4)13-10-6-2/h11,14-15,20-21H,5-10,12-13,18-19H2,1-4H3/b15-11+
InChIKeyAGFILONIPSZPFJ-RVDMUPIBSA-N
XLogP6.21
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.56
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2-tetrakis(2-ethylhexyl)hydrazine
CID 123650144
[(E)-2-[carboxy(2-ethylhexyl)amino]ethenyl]-(2-ethylhexyl)carbamic acid
CID 21150840
2-ethyl-N,N-bis(2-ethylhexyl)hexan-1-amine;hydrochloride
CID 23468552
[2-[bis(2-ethylhexyl)sulfamoyl]-2-cyanoethenylidene]azanide
CID 91034582
2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile;2-ethylhexyl (2Z,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;2-ethylhexyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate;octan-2-yl (2E,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-cyano-5-[ethyl(methyl)amino]penta-2,4-dienoate;octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate;propan-2-yl (2E,4E)-5-[3-[[(1E,3E)-4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl]-methylamino]propyl-methylamino]-2-ethynylpenta-2,4-dienoate
CID 158315677
2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile
CID 123201122
2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate
CID 142849721
(2S)-N,N-dibutyl-2-ethylhexan-1-amine
CID 40541425
2-ethyl-N-(2-ethylhexyl)-N-heptan-3-ylhexan-1-amine
CID 170537476
2-[2-ethylhexyl(prop-2-enyl)amino]ethanol
CID 104627908
dihydroxy(oxo)phosphanium;3-ethylheptane
CID 88713628
2,2-diethyl-N,N,N',N'-tetrakis(2-ethylhexyl)propanediamide
CID 20752249

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile (CID 25093776) is 2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile is CCCCC(CC)CN(/C=C/C=C(C#N)C#N)CC(CC)CCCC.
What is the InChIKey of 2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile?
The InChIKey is AGFILONIPSZPFJ-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H37N3/c1-5-9-12-20(7-3)18-25(15-11-14-22(16-23)17-24)19-21(8-4)13-10-6-2/h11,14-15,20-21H,5-10,12-13,18-19H2,1-4H3/b15-11+.
What are the key properties of 2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile?
2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile has a molecular weight of 343.56 g/mol, XLogP of 6.21, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 25093776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).