N-[(2E,4E)-4-[(E)-1-chloroprop-1-enyl]hepta-2,4,6-trien-3-yl]methanimine;ethane

C15H26ClN — CID 142847554

IUPACN-[(2E,4E)-4-[(E)-1-chloroprop-1-enyl]hepta-2,4,6-trien-3-yl]methanimine;ethane
SMILESC=C/C=C(C(/Cl)=C\C)\C(=C/C)N=C.CC.CC
InChIInChI=1S/C11H14ClN.2C2H6/c1-5-8-9(10(12)6-2)11(7-3)13-4;2*1-2/h5-8H,1,4H2,2-3H3;2*1-2H3/b9-8-,10-6+,11-7+;;
InChIKeyUYTDOVAVQJKXLL-DIPNPEJFSA-N
MW255.83 g/mol
LogP5.90
Rot. Bonds4

About N-[(2E,4E)-4-[(E)-1-chloroprop-1-enyl]hepta-2,4,6-trien-3-yl]methanimine;ethane

N-[(2E,4E)-4-[(E)-1-chloroprop-1-enyl]hepta-2,4,6-trien-3-yl]methanimine;ethane (PubChem CID 142847554) has the molecular formula C15H26ClN and a molecular weight of 255.83 g/mol. Its IUPAC name is N-[(2E,4E)-4-[(E)-1-chloroprop-1-enyl]hepta-2,4,6-trien-3-yl]methanimine;ethane.

Molecular Properties

Compound NameN-[(2E,4E)-4-[(E)-1-chloroprop-1-enyl]hepta-2,4,6-trien-3-yl]methanimine;ethane
PubChem CID142847554
Molecular FormulaC15H26ClN
Molecular Weight255.83 g/mol
Exact Mass255.18
IUPAC NameN-[(2E,4E)-4-[(E)-1-chloroprop-1-enyl]hepta-2,4,6-trien-3-yl]methanimine;ethane
SMILESC=C/C=C(C(/Cl)=C\C)\C(=C/C)N=C.CC.CC
InChIInChI=1S/C11H14ClN.2C2H6/c1-5-8-9(10(12)6-2)11(7-3)13-4;2*1-2/h5-8H,1,4H2,2-3H3;2*1-2H3/b9-8-,10-6+,11-7+;;
InChIKeyUYTDOVAVQJKXLL-DIPNPEJFSA-N
XLogP5.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.83
LogP ≤ 55.90
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-[(2E,4E)-4-[(E)-1-chloroprop-1-enyl]hepta-2,4,6-trien-3-yl]methanimine;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-[(2E,4E)-4-[(E)-1-chloroprop-1-enyl]hepta-2,4,6-trien-3-yl]methanimine;ethane?
The IUPAC name of N-[(2E,4E)-4-[(E)-1-chloroprop-1-enyl]hepta-2,4,6-trien-3-yl]methanimine;ethane (CID 142847554) is N-[(2E,4E)-4-[(E)-1-chloroprop-1-enyl]hepta-2,4,6-trien-3-yl]methanimine;ethane.
What is the SMILES notation for N-[(2E,4E)-4-[(E)-1-chloroprop-1-enyl]hepta-2,4,6-trien-3-yl]methanimine;ethane?
The canonical SMILES for N-[(2E,4E)-4-[(E)-1-chloroprop-1-enyl]hepta-2,4,6-trien-3-yl]methanimine;ethane is C=C/C=C(C(/Cl)=C\C)\C(=C/C)N=C.CC.CC.
What is the InChIKey of N-[(2E,4E)-4-[(E)-1-chloroprop-1-enyl]hepta-2,4,6-trien-3-yl]methanimine;ethane?
The InChIKey is UYTDOVAVQJKXLL-DIPNPEJFSA-N. The full InChI is InChI=1S/C11H14ClN.2C2H6/c1-5-8-9(10(12)6-2)11(7-3)13-4;2*1-2/h5-8H,1,4H2,2-3H3;2*1-2H3/b9-8-,10-6+,11-7+;;.
What are the key properties of N-[(2E,4E)-4-[(E)-1-chloroprop-1-enyl]hepta-2,4,6-trien-3-yl]methanimine;ethane?
N-[(2E,4E)-4-[(E)-1-chloroprop-1-enyl]hepta-2,4,6-trien-3-yl]methanimine;ethane has a molecular weight of 255.83 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-4-[(E)-1-chloroprop-1-enyl]hepta-2,4,6-trien-3-yl]methanimine;ethane is sourced from PubChem (CID 142847554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).