N-[(3E)-5,6-dimethyl-2-(methylideneamino)hepta-1,3,5-trien-3-yl]ethanimine

C12H18N2 — CID 139436485

IUPACN-[(3E)-5,6-dimethyl-2-(methylideneamino)hepta-1,3,5-trien-3-yl]ethanimine
SMILESC=NC(=C)C(=C\C(C)=C(C)C)/N=C/C
InChIInChI=1S/C12H18N2/c1-7-14-12(11(5)13-6)8-10(4)9(2)3/h7-8H,5-6H2,1-4H3/b12-8+,14-7+
InChIKeyOLWJHICAROHOHS-PPJIMLGUSA-N
MW190.29 g/mol
LogP3.53
Rot. Bonds4

About N-[(3E)-5,6-dimethyl-2-(methylideneamino)hepta-1,3,5-trien-3-yl]ethanimine

N-[(3E)-5,6-dimethyl-2-(methylideneamino)hepta-1,3,5-trien-3-yl]ethanimine (PubChem CID 139436485) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is N-[(3E)-5,6-dimethyl-2-(methylideneamino)hepta-1,3,5-trien-3-yl]ethanimine.

Molecular Properties

Compound NameN-[(3E)-5,6-dimethyl-2-(methylideneamino)hepta-1,3,5-trien-3-yl]ethanimine
PubChem CID139436485
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC NameN-[(3E)-5,6-dimethyl-2-(methylideneamino)hepta-1,3,5-trien-3-yl]ethanimine
SMILESC=NC(=C)C(=C\C(C)=C(C)C)/N=C/C
InChIInChI=1S/C12H18N2/c1-7-14-12(11(5)13-6)8-10(4)9(2)3/h7-8H,5-6H2,1-4H3/b12-8+,14-7+
InChIKeyOLWJHICAROHOHS-PPJIMLGUSA-N
XLogP3.53
TPSA24.72 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 ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3E)-5,6-dimethyl-2-(methylideneamino)hepta-1,3,5-trien-3-yl]ethanimine 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-[(3E)-5,6-dimethyl-2-(methylideneamino)hepta-1,3,5-trien-3-yl]ethanimine?
The IUPAC name of N-[(3E)-5,6-dimethyl-2-(methylideneamino)hepta-1,3,5-trien-3-yl]ethanimine (CID 139436485) is N-[(3E)-5,6-dimethyl-2-(methylideneamino)hepta-1,3,5-trien-3-yl]ethanimine.
What is the SMILES notation for N-[(3E)-5,6-dimethyl-2-(methylideneamino)hepta-1,3,5-trien-3-yl]ethanimine?
The canonical SMILES for N-[(3E)-5,6-dimethyl-2-(methylideneamino)hepta-1,3,5-trien-3-yl]ethanimine is C=NC(=C)C(=C\C(C)=C(C)C)/N=C/C.
What is the InChIKey of N-[(3E)-5,6-dimethyl-2-(methylideneamino)hepta-1,3,5-trien-3-yl]ethanimine?
The InChIKey is OLWJHICAROHOHS-PPJIMLGUSA-N. The full InChI is InChI=1S/C12H18N2/c1-7-14-12(11(5)13-6)8-10(4)9(2)3/h7-8H,5-6H2,1-4H3/b12-8+,14-7+.
What are the key properties of N-[(3E)-5,6-dimethyl-2-(methylideneamino)hepta-1,3,5-trien-3-yl]ethanimine?
N-[(3E)-5,6-dimethyl-2-(methylideneamino)hepta-1,3,5-trien-3-yl]ethanimine has a molecular weight of 190.29 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-5,6-dimethyl-2-(methylideneamino)hepta-1,3,5-trien-3-yl]ethanimine is sourced from PubChem (CID 139436485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).