(2E,4E)-8-(ethylamino)-4,6-dimethylnona-2,4,8-trienenitrile

C13H20N2 — CID 89294669

IUPAC(2E,4E)-8-(ethylamino)-4,6-dimethylnona-2,4,8-trienenitrile
SMILESC=C(CC(C)/C=C(C)/C=C/C#N)NCC
InChIInChI=1S/C13H20N2/c1-5-15-13(4)10-12(3)9-11(2)7-6-8-14/h6-7,9,12,15H,4-5,10H2,1-3H3/b7-6+,11-9+
InChIKeyJLLWQLFMNCHKOJ-RXUIJTJXSA-N
MW204.32 g/mol
LogP3.16
Rot. Bonds6

About (2E,4E)-8-(ethylamino)-4,6-dimethylnona-2,4,8-trienenitrile

(2E,4E)-8-(ethylamino)-4,6-dimethylnona-2,4,8-trienenitrile (PubChem CID 89294669) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is (2E,4E)-8-(ethylamino)-4,6-dimethylnona-2,4,8-trienenitrile.

Molecular Properties

Compound Name(2E,4E)-8-(ethylamino)-4,6-dimethylnona-2,4,8-trienenitrile
PubChem CID89294669
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name(2E,4E)-8-(ethylamino)-4,6-dimethylnona-2,4,8-trienenitrile
SMILESC=C(CC(C)/C=C(C)/C=C/C#N)NCC
InChIInChI=1S/C13H20N2/c1-5-15-13(4)10-12(3)9-11(2)7-6-8-14/h6-7,9,12,15H,4-5,10H2,1-3H3/b7-6+,11-9+
InChIKeyJLLWQLFMNCHKOJ-RXUIJTJXSA-N
XLogP3.16
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 53.16
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)-8-(ethylamino)-4,6-dimethylnona-2,4,8-trienenitrile?
The IUPAC name of (2E,4E)-8-(ethylamino)-4,6-dimethylnona-2,4,8-trienenitrile (CID 89294669) is (2E,4E)-8-(ethylamino)-4,6-dimethylnona-2,4,8-trienenitrile.
What is the SMILES notation for (2E,4E)-8-(ethylamino)-4,6-dimethylnona-2,4,8-trienenitrile?
The canonical SMILES for (2E,4E)-8-(ethylamino)-4,6-dimethylnona-2,4,8-trienenitrile is C=C(CC(C)/C=C(C)/C=C/C#N)NCC.
What is the InChIKey of (2E,4E)-8-(ethylamino)-4,6-dimethylnona-2,4,8-trienenitrile?
The InChIKey is JLLWQLFMNCHKOJ-RXUIJTJXSA-N. The full InChI is InChI=1S/C13H20N2/c1-5-15-13(4)10-12(3)9-11(2)7-6-8-14/h6-7,9,12,15H,4-5,10H2,1-3H3/b7-6+,11-9+.
What are the key properties of (2E,4E)-8-(ethylamino)-4,6-dimethylnona-2,4,8-trienenitrile?
(2E,4E)-8-(ethylamino)-4,6-dimethylnona-2,4,8-trienenitrile has a molecular weight of 204.32 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-8-(ethylamino)-4,6-dimethylnona-2,4,8-trienenitrile is sourced from PubChem (CID 89294669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).