4-[(E)-3H-isoquinolin-4-ylidenemethyl]-N,N-dimethylaniline

C18H18N2 — CID 151709463

IUPAC4-[(E)-3H-isoquinolin-4-ylidenemethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C2/CN=Cc3ccccc32)cc1
InChIInChI=1S/C18H18N2/c1-20(2)17-9-7-14(8-10-17)11-16-13-19-12-15-5-3-4-6-18(15)16/h3-12H,13H2,1-2H3/b16-11-
InChIKeyRGGDATCGCKJGSH-WJDWOHSUSA-N
MW262.36 g/mol
LogP3.73
Rot. Bonds2

About 4-[(E)-3H-isoquinolin-4-ylidenemethyl]-N,N-dimethylaniline

4-[(E)-3H-isoquinolin-4-ylidenemethyl]-N,N-dimethylaniline (PubChem CID 151709463) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 4-[(E)-3H-isoquinolin-4-ylidenemethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-3H-isoquinolin-4-ylidenemethyl]-N,N-dimethylaniline
PubChem CID151709463
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name4-[(E)-3H-isoquinolin-4-ylidenemethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C2/CN=Cc3ccccc32)cc1
InChIInChI=1S/C18H18N2/c1-20(2)17-9-7-14(8-10-17)11-16-13-19-12-15-5-3-4-6-18(15)16/h3-12H,13H2,1-2H3/b16-11-
InChIKeyRGGDATCGCKJGSH-WJDWOHSUSA-N
XLogP3.73
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3H-isoquinolin-4-ylidenemethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-3H-isoquinolin-4-ylidenemethyl]-N,N-dimethylaniline (CID 151709463) is 4-[(E)-3H-isoquinolin-4-ylidenemethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-3H-isoquinolin-4-ylidenemethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-3H-isoquinolin-4-ylidenemethyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C2/CN=Cc3ccccc32)cc1.
What is the InChIKey of 4-[(E)-3H-isoquinolin-4-ylidenemethyl]-N,N-dimethylaniline?
The InChIKey is RGGDATCGCKJGSH-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H18N2/c1-20(2)17-9-7-14(8-10-17)11-16-13-19-12-15-5-3-4-6-18(15)16/h3-12H,13H2,1-2H3/b16-11-.
What are the key properties of 4-[(E)-3H-isoquinolin-4-ylidenemethyl]-N,N-dimethylaniline?
4-[(E)-3H-isoquinolin-4-ylidenemethyl]-N,N-dimethylaniline has a molecular weight of 262.36 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3H-isoquinolin-4-ylidenemethyl]-N,N-dimethylaniline is sourced from PubChem (CID 151709463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).