(2E,4E)-4-chloro-2,3-dimethyl-N-[(E)-prop-1-enyl]hexa-2,4-dien-1-imine;ethane

C13H22ClN — CID 154644137

IUPAC(2E,4E)-4-chloro-2,3-dimethyl-N-[(E)-prop-1-enyl]hexa-2,4-dien-1-imine;ethane
SMILESC/C=C/N=C/C(C)=C(C)/C(Cl)=C\C.CC
InChIInChI=1S/C11H16ClN.C2H6/c1-5-7-13-8-9(3)10(4)11(12)6-2;1-2/h5-8H,1-4H3;1-2H3/b7-5+,10-9+,11-6+,13-8+;
InChIKeyKJROYYVYFHTDMX-YRZVHPHESA-N
MW227.78 g/mol
LogP5.10
Rot. Bonds3

About (2E,4E)-4-chloro-2,3-dimethyl-N-[(E)-prop-1-enyl]hexa-2,4-dien-1-imine;ethane

(2E,4E)-4-chloro-2,3-dimethyl-N-[(E)-prop-1-enyl]hexa-2,4-dien-1-imine;ethane (PubChem CID 154644137) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is (2E,4E)-4-chloro-2,3-dimethyl-N-[(E)-prop-1-enyl]hexa-2,4-dien-1-imine;ethane.

Molecular Properties

Compound Name(2E,4E)-4-chloro-2,3-dimethyl-N-[(E)-prop-1-enyl]hexa-2,4-dien-1-imine;ethane
PubChem CID154644137
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC Name(2E,4E)-4-chloro-2,3-dimethyl-N-[(E)-prop-1-enyl]hexa-2,4-dien-1-imine;ethane
SMILESC/C=C/N=C/C(C)=C(C)/C(Cl)=C\C.CC
InChIInChI=1S/C11H16ClN.C2H6/c1-5-7-13-8-9(3)10(4)11(12)6-2;1-2/h5-8H,1-4H3;1-2H3/b7-5+,10-9+,11-6+,13-8+;
InChIKeyKJROYYVYFHTDMX-YRZVHPHESA-N
XLogP5.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500227.78
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,4E)-4-chloro-2,3-dimethyl-N-[(E)-prop-1-enyl]hexa-2,4-dien-1-imine;ethane with MolForge

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Related Compounds

(3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine
CID 142433312
(E)-N-[(E)-but-1-enyl]-2-[(E)-1-fluoroprop-1-enyl]-3-methylhex-2-enimidoyl chloride
CID 145143816
(3E)-3-(3-methylbut-2-enylidene)-4-methylidenepyridine
CID 88275820
(3E,4Z)-3,4-di(ethylidene)pyridine
CID 88552850
(2Z)-N-ethenyl-3-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-imine
CID 88576624
(2E)-N-ethenyl-3,4-dimethylpenta-2,4-dien-1-imine
CID 88915467
(E)-3-chloro-N-methyl-2-methylidenepent-3-en-1-imine
CID 88971032
(4Z)-4-[(Z)-but-2-enylidene]-3-methylidenepyridine
CID 89028792
(3E,4Z)-4-ethylidene-3-prop-2-enylidenepyridine
CID 89057468
(3E)-3-[(2Z)-3-ethylpenta-2,4-dienylidene]-4H-pyridine
CID 89125599
(2E,4Z)-N-ethenyl-2-prop-1-en-2-ylhexa-2,4-dien-1-imine
CID 89278501
4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine
CID 89308173

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-chloro-2,3-dimethyl-N-[(E)-prop-1-enyl]hexa-2,4-dien-1-imine;ethane?
The IUPAC name of (2E,4E)-4-chloro-2,3-dimethyl-N-[(E)-prop-1-enyl]hexa-2,4-dien-1-imine;ethane (CID 154644137) is (2E,4E)-4-chloro-2,3-dimethyl-N-[(E)-prop-1-enyl]hexa-2,4-dien-1-imine;ethane.
What is the SMILES notation for (2E,4E)-4-chloro-2,3-dimethyl-N-[(E)-prop-1-enyl]hexa-2,4-dien-1-imine;ethane?
The canonical SMILES for (2E,4E)-4-chloro-2,3-dimethyl-N-[(E)-prop-1-enyl]hexa-2,4-dien-1-imine;ethane is C/C=C/N=C/C(C)=C(C)/C(Cl)=C\C.CC.
What is the InChIKey of (2E,4E)-4-chloro-2,3-dimethyl-N-[(E)-prop-1-enyl]hexa-2,4-dien-1-imine;ethane?
The InChIKey is KJROYYVYFHTDMX-YRZVHPHESA-N. The full InChI is InChI=1S/C11H16ClN.C2H6/c1-5-7-13-8-9(3)10(4)11(12)6-2;1-2/h5-8H,1-4H3;1-2H3/b7-5+,10-9+,11-6+,13-8+;.
What are the key properties of (2E,4E)-4-chloro-2,3-dimethyl-N-[(E)-prop-1-enyl]hexa-2,4-dien-1-imine;ethane?
(2E,4E)-4-chloro-2,3-dimethyl-N-[(E)-prop-1-enyl]hexa-2,4-dien-1-imine;ethane has a molecular weight of 227.78 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-chloro-2,3-dimethyl-N-[(E)-prop-1-enyl]hexa-2,4-dien-1-imine;ethane is sourced from PubChem (CID 154644137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).