N-[(3E)-3-ethoxyhexa-1,3-dien-2-yl]butan-1-imine

C12H21NO — CID 91185841

IUPACN-[(3E)-3-ethoxyhexa-1,3-dien-2-yl]butan-1-imine
SMILESC=C(/N=C/CCC)/C(=C\CC)OCC
InChIInChI=1S/C12H21NO/c1-5-8-10-13-11(4)12(9-6-2)14-7-3/h9-10H,4-8H2,1-3H3/b12-9+,13-10+
InChIKeyLREHEMXFXUFSHN-JOWSBRCASA-N
MW195.31 g/mol
LogP3.70
Rot. Bonds7

About N-[(3E)-3-ethoxyhexa-1,3-dien-2-yl]butan-1-imine

N-[(3E)-3-ethoxyhexa-1,3-dien-2-yl]butan-1-imine (PubChem CID 91185841) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is N-[(3E)-3-ethoxyhexa-1,3-dien-2-yl]butan-1-imine.

Molecular Properties

Compound NameN-[(3E)-3-ethoxyhexa-1,3-dien-2-yl]butan-1-imine
PubChem CID91185841
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC NameN-[(3E)-3-ethoxyhexa-1,3-dien-2-yl]butan-1-imine
SMILESC=C(/N=C/CCC)/C(=C\CC)OCC
InChIInChI=1S/C12H21NO/c1-5-8-10-13-11(4)12(9-6-2)14-7-3/h9-10H,4-8H2,1-3H3/b12-9+,13-10+
InChIKeyLREHEMXFXUFSHN-JOWSBRCASA-N
XLogP3.70
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(3E)-3-ethoxyhexa-1,3-dien-2-yl]butan-1-imine 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)-3-ethoxyhexa-1,3-dien-2-yl]butan-1-imine?
The IUPAC name of N-[(3E)-3-ethoxyhexa-1,3-dien-2-yl]butan-1-imine (CID 91185841) is N-[(3E)-3-ethoxyhexa-1,3-dien-2-yl]butan-1-imine.
What is the SMILES notation for N-[(3E)-3-ethoxyhexa-1,3-dien-2-yl]butan-1-imine?
The canonical SMILES for N-[(3E)-3-ethoxyhexa-1,3-dien-2-yl]butan-1-imine is C=C(/N=C/CCC)/C(=C\CC)OCC.
What is the InChIKey of N-[(3E)-3-ethoxyhexa-1,3-dien-2-yl]butan-1-imine?
The InChIKey is LREHEMXFXUFSHN-JOWSBRCASA-N. The full InChI is InChI=1S/C12H21NO/c1-5-8-10-13-11(4)12(9-6-2)14-7-3/h9-10H,4-8H2,1-3H3/b12-9+,13-10+.
What are the key properties of N-[(3E)-3-ethoxyhexa-1,3-dien-2-yl]butan-1-imine?
N-[(3E)-3-ethoxyhexa-1,3-dien-2-yl]butan-1-imine has a molecular weight of 195.31 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-ethoxyhexa-1,3-dien-2-yl]butan-1-imine is sourced from PubChem (CID 91185841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).