N-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine;ethene;propane

C13H24ClN — CID 144875619

IUPACN-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine;ethene;propane
SMILESC=C.C=N/C(C)=C(/Cl)C=C(C)C.CCC
InChIInChI=1S/C8H12ClN.C3H8.C2H4/c1-6(2)5-8(9)7(3)10-4;1-3-2;1-2/h5H,4H2,1-3H3;3H2,1-2H3;1-2H2/b8-7+;;
InChIKeyOJOAEGKSDMLPRB-MIIBGCIDSA-N
MW229.79 g/mol
LogP5.34
Rot. Bonds2

About N-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine;ethene;propane

N-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine;ethene;propane (PubChem CID 144875619) has the molecular formula C13H24ClN and a molecular weight of 229.79 g/mol. Its IUPAC name is N-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine;ethene;propane.

Molecular Properties

Compound NameN-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine;ethene;propane
PubChem CID144875619
Molecular FormulaC13H24ClN
Molecular Weight229.79 g/mol
Exact Mass229.16
IUPAC NameN-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine;ethene;propane
SMILESC=C.C=N/C(C)=C(/Cl)C=C(C)C.CCC
InChIInChI=1S/C8H12ClN.C3H8.C2H4/c1-6(2)5-8(9)7(3)10-4;1-3-2;1-2/h5H,4H2,1-3H3;3H2,1-2H3;1-2H2/b8-7+;;
InChIKeyOJOAEGKSDMLPRB-MIIBGCIDSA-N
XLogP5.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500229.79
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine;ethene;propane?
The IUPAC name of N-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine;ethene;propane (CID 144875619) is N-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine;ethene;propane.
What is the SMILES notation for N-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine;ethene;propane?
The canonical SMILES for N-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine;ethene;propane is C=C.C=N/C(C)=C(/Cl)C=C(C)C.CCC.
What is the InChIKey of N-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine;ethene;propane?
The InChIKey is OJOAEGKSDMLPRB-MIIBGCIDSA-N. The full InChI is InChI=1S/C8H12ClN.C3H8.C2H4/c1-6(2)5-8(9)7(3)10-4;1-3-2;1-2/h5H,4H2,1-3H3;3H2,1-2H3;1-2H2/b8-7+;;.
What are the key properties of N-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine;ethene;propane?
N-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine;ethene;propane has a molecular weight of 229.79 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine;ethene;propane is sourced from PubChem (CID 144875619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).