2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]butanedinitrile

C14H17N3 — CID 5374302

IUPAC2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]butanedinitrile
SMILESCC(C)=C/C=C/C(C)=C/C=N/C(C#N)CC#N
InChIInChI=1S/C14H17N3/c1-12(2)5-4-6-13(3)8-10-17-14(11-16)7-9-15/h4-6,8,10,14H,7H2,1-3H3/b6-4+,13-8+,17-10+
InChIKeyPBJNJFZOZFQOFM-HTLLLTNPSA-N
MW227.31 g/mol
LogP3.33
Rot. Bonds5

About 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]butanedinitrile

2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]butanedinitrile (PubChem CID 5374302) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]butanedinitrile.

Molecular Properties

Compound Name2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]butanedinitrile
PubChem CID5374302
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]butanedinitrile
SMILESCC(C)=C/C=C/C(C)=C/C=N/C(C#N)CC#N
InChIInChI=1S/C14H17N3/c1-12(2)5-4-6-13(3)8-10-17-14(11-16)7-9-15/h4-6,8,10,14H,7H2,1-3H3/b6-4+,13-8+,17-10+
InChIKeyPBJNJFZOZFQOFM-HTLLLTNPSA-N
XLogP3.33
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-2-(3-methylbut-2-enylideneamino)pent-3-enenitrile
CID 589549
4-Pentenenitrile, 4-methyl-2-([3,7-dimethyl-2,6-octadienylidene]amino)
CID 5365914
(3,7-Dimethyl-octa-2,4,6-trienylideneamino)-acetonitrile
CID 5371973
2-(3,7-Dimethyl-octa-2,4,6-trienylideneamino)-4-methyl-pent-4-enenitrile
CID 5375039
4-Methyl-2-(3,7,11-trimethyl-dodeca-2,4,6,8,10-pentaenylideneamino)-pent-4-enenitrile
CID 5378697
(2Z,4E,6E,8Z)-N,N',4,7-tetramethyldeca-2,4,6,8-tetraene-1,10-diimine
CID 89369382
(Z,2E)-2-(2-methyliminoethylidene)pent-3-enenitrile
CID 89984254
(2Z,4E,6E,8Z)-N,N',5,6-tetramethyldeca-2,4,6,8-tetraene-1,10-diimine
CID 117757429
3-Ethenyl-5-methyliminopent-3-enenitrile
CID 123175711
4-(But-2-enylideneamino)-2-ethylbut-2-enenitrile
CID 123437410
(2Z,5Z,8Z)-N,N'-dimethyl-4,7-dimethylidenedeca-2,5,8-triene-1,10-diimine
CID 131966696
(2E,4Z)-3-ethenyl-2-N-ethylidene-1-N-methylhexa-2,4-diene-1,2-diimine
CID 135207846

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]butanedinitrile?
The IUPAC name of 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]butanedinitrile (CID 5374302) is 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]butanedinitrile.
What is the SMILES notation for 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]butanedinitrile?
The canonical SMILES for 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]butanedinitrile is CC(C)=C/C=C/C(C)=C/C=N/C(C#N)CC#N.
What is the InChIKey of 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]butanedinitrile?
The InChIKey is PBJNJFZOZFQOFM-HTLLLTNPSA-N. The full InChI is InChI=1S/C14H17N3/c1-12(2)5-4-6-13(3)8-10-17-14(11-16)7-9-15/h4-6,8,10,14H,7H2,1-3H3/b6-4+,13-8+,17-10+.
What are the key properties of 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]butanedinitrile?
2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]butanedinitrile has a molecular weight of 227.31 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]butanedinitrile is sourced from PubChem (CID 5374302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).