N-[(E)-4-chloro-6-methyl-5-methylidenehept-3-en-3-yl]ethanimine;ethane

C13H24ClN — CID 143740825

IUPACN-[(E)-4-chloro-6-methyl-5-methylidenehept-3-en-3-yl]ethanimine;ethane
SMILESC=C(/C(Cl)=C(CC)\N=C\C)C(C)C.CC
InChIInChI=1S/C11H18ClN.C2H6/c1-6-10(13-7-2)11(12)9(5)8(3)4;1-2/h7-8H,5-6H2,1-4H3;1-2H3/b11-10+,13-7+;
InChIKeyMPSRXMJSLAJCRH-SEOPKOKPSA-N
MW229.79 g/mol
LogP5.18
Rot. Bonds4

About N-[(E)-4-chloro-6-methyl-5-methylidenehept-3-en-3-yl]ethanimine;ethane

N-[(E)-4-chloro-6-methyl-5-methylidenehept-3-en-3-yl]ethanimine;ethane (PubChem CID 143740825) has the molecular formula C13H24ClN and a molecular weight of 229.79 g/mol. Its IUPAC name is N-[(E)-4-chloro-6-methyl-5-methylidenehept-3-en-3-yl]ethanimine;ethane.

Molecular Properties

Compound NameN-[(E)-4-chloro-6-methyl-5-methylidenehept-3-en-3-yl]ethanimine;ethane
PubChem CID143740825
Molecular FormulaC13H24ClN
Molecular Weight229.79 g/mol
Exact Mass229.16
IUPAC NameN-[(E)-4-chloro-6-methyl-5-methylidenehept-3-en-3-yl]ethanimine;ethane
SMILESC=C(/C(Cl)=C(CC)\N=C\C)C(C)C.CC
InChIInChI=1S/C11H18ClN.C2H6/c1-6-10(13-7-2)11(12)9(5)8(3)4;1-2/h7-8H,5-6H2,1-4H3;1-2H3/b11-10+,13-7+;
InChIKeyMPSRXMJSLAJCRH-SEOPKOKPSA-N
XLogP5.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500229.79
LogP ≤ 55.18
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 N-[(E)-4-chloro-6-methyl-5-methylidenehept-3-en-3-yl]ethanimine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chloro-6-methyl-5-methylidenehept-3-en-3-yl]ethanimine;ethane?
The IUPAC name of N-[(E)-4-chloro-6-methyl-5-methylidenehept-3-en-3-yl]ethanimine;ethane (CID 143740825) is N-[(E)-4-chloro-6-methyl-5-methylidenehept-3-en-3-yl]ethanimine;ethane.
What is the SMILES notation for N-[(E)-4-chloro-6-methyl-5-methylidenehept-3-en-3-yl]ethanimine;ethane?
The canonical SMILES for N-[(E)-4-chloro-6-methyl-5-methylidenehept-3-en-3-yl]ethanimine;ethane is C=C(/C(Cl)=C(CC)\N=C\C)C(C)C.CC.
What is the InChIKey of N-[(E)-4-chloro-6-methyl-5-methylidenehept-3-en-3-yl]ethanimine;ethane?
The InChIKey is MPSRXMJSLAJCRH-SEOPKOKPSA-N. The full InChI is InChI=1S/C11H18ClN.C2H6/c1-6-10(13-7-2)11(12)9(5)8(3)4;1-2/h7-8H,5-6H2,1-4H3;1-2H3/b11-10+,13-7+;.
What are the key properties of N-[(E)-4-chloro-6-methyl-5-methylidenehept-3-en-3-yl]ethanimine;ethane?
N-[(E)-4-chloro-6-methyl-5-methylidenehept-3-en-3-yl]ethanimine;ethane has a molecular weight of 229.79 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chloro-6-methyl-5-methylidenehept-3-en-3-yl]ethanimine;ethane is sourced from PubChem (CID 143740825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).