ethane;N-[(1Z)-1-isoquinolin-1-ylbuta-1,3-dienyl]ethanimine

C17H20N2 — CID 142561391

IUPACethane;N-[(1Z)-1-isoquinolin-1-ylbuta-1,3-dienyl]ethanimine
SMILESC=C/C=C(\N=C\C)c1nccc2ccccc12.CC
InChIInChI=1S/C15H14N2.C2H6/c1-3-7-14(16-4-2)15-13-9-6-5-8-12(13)10-11-17-15;1-2/h3-11H,1H2,2H3;1-2H3/b14-7-,16-4+;
InChIKeyDHYJRPHRTCVBOC-JNRCLLLGSA-N
MW252.36 g/mol
LogP4.88
Rot. Bonds3

About ethane;N-[(1Z)-1-isoquinolin-1-ylbuta-1,3-dienyl]ethanimine

ethane;N-[(1Z)-1-isoquinolin-1-ylbuta-1,3-dienyl]ethanimine (PubChem CID 142561391) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is ethane;N-[(1Z)-1-isoquinolin-1-ylbuta-1,3-dienyl]ethanimine.

Molecular Properties

Compound Nameethane;N-[(1Z)-1-isoquinolin-1-ylbuta-1,3-dienyl]ethanimine
PubChem CID142561391
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Nameethane;N-[(1Z)-1-isoquinolin-1-ylbuta-1,3-dienyl]ethanimine
SMILESC=C/C=C(\N=C\C)c1nccc2ccccc12.CC
InChIInChI=1S/C15H14N2.C2H6/c1-3-7-14(16-4-2)15-13-9-6-5-8-12(13)10-11-17-15;1-2/h3-11H,1H2,2H3;1-2H3/b14-7-,16-4+;
InChIKeyDHYJRPHRTCVBOC-JNRCLLLGSA-N
XLogP4.88
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.88
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 ethane;N-[(1Z)-1-isoquinolin-1-ylbuta-1,3-dienyl]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 ethane;N-[(1Z)-1-isoquinolin-1-ylbuta-1,3-dienyl]ethanimine?
The IUPAC name of ethane;N-[(1Z)-1-isoquinolin-1-ylbuta-1,3-dienyl]ethanimine (CID 142561391) is ethane;N-[(1Z)-1-isoquinolin-1-ylbuta-1,3-dienyl]ethanimine.
What is the SMILES notation for ethane;N-[(1Z)-1-isoquinolin-1-ylbuta-1,3-dienyl]ethanimine?
The canonical SMILES for ethane;N-[(1Z)-1-isoquinolin-1-ylbuta-1,3-dienyl]ethanimine is C=C/C=C(\N=C\C)c1nccc2ccccc12.CC.
What is the InChIKey of ethane;N-[(1Z)-1-isoquinolin-1-ylbuta-1,3-dienyl]ethanimine?
The InChIKey is DHYJRPHRTCVBOC-JNRCLLLGSA-N. The full InChI is InChI=1S/C15H14N2.C2H6/c1-3-7-14(16-4-2)15-13-9-6-5-8-12(13)10-11-17-15;1-2/h3-11H,1H2,2H3;1-2H3/b14-7-,16-4+;.
What are the key properties of ethane;N-[(1Z)-1-isoquinolin-1-ylbuta-1,3-dienyl]ethanimine?
ethane;N-[(1Z)-1-isoquinolin-1-ylbuta-1,3-dienyl]ethanimine has a molecular weight of 252.36 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1Z)-1-isoquinolin-1-ylbuta-1,3-dienyl]ethanimine is sourced from PubChem (CID 142561391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).