(2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile

C12H18N2 — CID 170720884

IUPAC(2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile
SMILESC=C(/C(C)=C\C(C#N)=C/C)N(C)CC
InChIInChI=1S/C12H18N2/c1-6-12(9-13)8-10(3)11(4)14(5)7-2/h6,8H,4,7H2,1-3,5H3/b10-8-,12-6+
InChIKeyXTZPREPLCCMUQK-YNJFZHJKSA-N
MW190.29 g/mol
LogP2.87
Rot. Bonds4

About (2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile

(2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile (PubChem CID 170720884) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is (2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile
PubChem CID170720884
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name(2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile
SMILESC=C(/C(C)=C\C(C#N)=C/C)N(C)CC
InChIInChI=1S/C12H18N2/c1-6-12(9-13)8-10(3)11(4)14(5)7-2/h6,8H,4,7H2,1-3,5H3/b10-8-,12-6+
InChIKeyXTZPREPLCCMUQK-YNJFZHJKSA-N
XLogP2.87
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
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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Related Compounds

(3Z)-N-ethyl-N,3-dimethylhepta-1,3-dien-2-amine
CID 131995831
2-ethenyl-4-methylpenta-2,4-dienenitrile
CID 123944173
(Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile
CID 138502287
ethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile
CID 143322021
(E,2E)-2-ethylidene-4-(methylamino)pent-3-enenitrile
CID 146318029
(4E,5E)-4-ethylidene-N,N,6-trimethyl-7-methylidenedeca-5,9-dien-2-yn-1-amine
CID 142171223
(E,2E)-4,5-diamino-2-ethylidenepent-3-enenitrile
CID 163722687
(2E)-2-ethenyl-4-methylpenta-2,4-dienenitrile;methanamine
CID 143876446
(3Z)-2-N-[2-(dimethylamino)ethyl]-2-N,3-dimethylhexa-1,3,5-triene-2,5-diamine
CID 155721831
(3Z,4E)-N,4-diethyl-N-methyl-3-[(propan-2-ylideneamino)methylidene]hexa-1,4-dien-2-amine
CID 176966687
[(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid
CID 143378126
N-ethyl-N-methylbuta-1,3-dien-2-amine
CID 123199652

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile?
The IUPAC name of (2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile (CID 170720884) is (2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile?
The canonical SMILES for (2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile is C=C(/C(C)=C\C(C#N)=C/C)N(C)CC.
What is the InChIKey of (2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile?
The InChIKey is XTZPREPLCCMUQK-YNJFZHJKSA-N. The full InChI is InChI=1S/C12H18N2/c1-6-12(9-13)8-10(3)11(4)14(5)7-2/h6,8H,4,7H2,1-3,5H3/b10-8-,12-6+.
What are the key properties of (2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile?
(2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile has a molecular weight of 190.29 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile is sourced from PubChem (CID 170720884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).