(2E,4E)-5-(ethylamino)-2,3-dimethylocta-2,4-dienenitrile

C12H20N2 — CID 138528721

IUPAC(2E,4E)-5-(ethylamino)-2,3-dimethylocta-2,4-dienenitrile
SMILESCCC/C(=C\C(C)=C(/C)C#N)NCC
InChIInChI=1S/C12H20N2/c1-5-7-12(14-6-2)8-10(3)11(4)9-13/h8,14H,5-7H2,1-4H3/b11-10+,12-8+
InChIKeyTYFIBOZKTYLBHS-HKCCEGKBSA-N
MW192.31 g/mol
LogP3.14
Rot. Bonds5

About (2E,4E)-5-(ethylamino)-2,3-dimethylocta-2,4-dienenitrile

(2E,4E)-5-(ethylamino)-2,3-dimethylocta-2,4-dienenitrile (PubChem CID 138528721) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is (2E,4E)-5-(ethylamino)-2,3-dimethylocta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-(ethylamino)-2,3-dimethylocta-2,4-dienenitrile
PubChem CID138528721
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name(2E,4E)-5-(ethylamino)-2,3-dimethylocta-2,4-dienenitrile
SMILESCCC/C(=C\C(C)=C(/C)C#N)NCC
InChIInChI=1S/C12H20N2/c1-5-7-12(14-6-2)8-10(3)11(4)9-13/h8,14H,5-7H2,1-4H3/b11-10+,12-8+
InChIKeyTYFIBOZKTYLBHS-HKCCEGKBSA-N
XLogP3.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(ethylamino)-2,3-dimethylocta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-(ethylamino)-2,3-dimethylocta-2,4-dienenitrile (CID 138528721) is (2E,4E)-5-(ethylamino)-2,3-dimethylocta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-(ethylamino)-2,3-dimethylocta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-(ethylamino)-2,3-dimethylocta-2,4-dienenitrile is CCC/C(=C\C(C)=C(/C)C#N)NCC.
What is the InChIKey of (2E,4E)-5-(ethylamino)-2,3-dimethylocta-2,4-dienenitrile?
The InChIKey is TYFIBOZKTYLBHS-HKCCEGKBSA-N. The full InChI is InChI=1S/C12H20N2/c1-5-7-12(14-6-2)8-10(3)11(4)9-13/h8,14H,5-7H2,1-4H3/b11-10+,12-8+.
What are the key properties of (2E,4E)-5-(ethylamino)-2,3-dimethylocta-2,4-dienenitrile?
(2E,4E)-5-(ethylamino)-2,3-dimethylocta-2,4-dienenitrile has a molecular weight of 192.31 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(ethylamino)-2,3-dimethylocta-2,4-dienenitrile is sourced from PubChem (CID 138528721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).