1-[2-(4-ethenyl-2a,8b-dihydrocyclobuta[c]isoquinolin-1-yl)ethylamino]ethenol

C17H18N2O — CID 167249498

IUPAC1-[2-(4-ethenyl-2a,8b-dihydrocyclobuta[c]isoquinolin-1-yl)ethylamino]ethenol
SMILESC=CC1=NC2C=C(CCNC(=C)O)C2c2ccccc21
InChIInChI=1S/C17H18N2O/c1-3-15-13-6-4-5-7-14(13)17-12(10-16(17)19-15)8-9-18-11(2)20/h3-7,10,16-18,20H,1-2,8-9H2
InChIKeyZUNKCRBCEBWQQG-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.08
Rot. Bonds5

About 1-[2-(4-ethenyl-2a,8b-dihydrocyclobuta[c]isoquinolin-1-yl)ethylamino]ethenol

1-[2-(4-ethenyl-2a,8b-dihydrocyclobuta[c]isoquinolin-1-yl)ethylamino]ethenol (PubChem CID 167249498) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[2-(4-ethenyl-2a,8b-dihydrocyclobuta[c]isoquinolin-1-yl)ethylamino]ethenol.

Molecular Properties

Compound Name1-[2-(4-ethenyl-2a,8b-dihydrocyclobuta[c]isoquinolin-1-yl)ethylamino]ethenol
PubChem CID167249498
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name1-[2-(4-ethenyl-2a,8b-dihydrocyclobuta[c]isoquinolin-1-yl)ethylamino]ethenol
SMILESC=CC1=NC2C=C(CCNC(=C)O)C2c2ccccc21
InChIInChI=1S/C17H18N2O/c1-3-15-13-6-4-5-7-14(13)17-12(10-16(17)19-15)8-9-18-11(2)20/h3-7,10,16-18,20H,1-2,8-9H2
InChIKeyZUNKCRBCEBWQQG-UHFFFAOYSA-N
XLogP3.08
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethenyl-2a,8b-dihydrocyclobuta[c]isoquinolin-1-yl)ethylamino]ethenol?
The IUPAC name of 1-[2-(4-ethenyl-2a,8b-dihydrocyclobuta[c]isoquinolin-1-yl)ethylamino]ethenol (CID 167249498) is 1-[2-(4-ethenyl-2a,8b-dihydrocyclobuta[c]isoquinolin-1-yl)ethylamino]ethenol.
What is the SMILES notation for 1-[2-(4-ethenyl-2a,8b-dihydrocyclobuta[c]isoquinolin-1-yl)ethylamino]ethenol?
The canonical SMILES for 1-[2-(4-ethenyl-2a,8b-dihydrocyclobuta[c]isoquinolin-1-yl)ethylamino]ethenol is C=CC1=NC2C=C(CCNC(=C)O)C2c2ccccc21.
What is the InChIKey of 1-[2-(4-ethenyl-2a,8b-dihydrocyclobuta[c]isoquinolin-1-yl)ethylamino]ethenol?
The InChIKey is ZUNKCRBCEBWQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-3-15-13-6-4-5-7-14(13)17-12(10-16(17)19-15)8-9-18-11(2)20/h3-7,10,16-18,20H,1-2,8-9H2.
What are the key properties of 1-[2-(4-ethenyl-2a,8b-dihydrocyclobuta[c]isoquinolin-1-yl)ethylamino]ethenol?
1-[2-(4-ethenyl-2a,8b-dihydrocyclobuta[c]isoquinolin-1-yl)ethylamino]ethenol has a molecular weight of 266.34 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethenyl-2a,8b-dihydrocyclobuta[c]isoquinolin-1-yl)ethylamino]ethenol is sourced from PubChem (CID 167249498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).