2-(dibutylamino)-1-(8,10-dichlorobenzo[h]isoquinolin-6-yl)ethanol

C23H28Cl2N2O — CID 588361

IUPAC2-(dibutylamino)-1-(8,10-dichlorobenzo[h]isoquinolin-6-yl)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc2ccncc2c2c(Cl)cc(Cl)cc12
InChIInChI=1S/C23H28Cl2N2O/c1-3-5-9-27(10-6-4-2)15-22(28)18-11-16-7-8-26-14-20(16)23-19(18)12-17(24)13-21(23)25/h7-8,11-14,22,28H,3-6,9-10,15H2,1-2H3
InChIKeyINMSLSIRKJWEFP-UHFFFAOYSA-N
MW419.40 g/mol
LogP6.63
Rot. Bonds9

About 2-(dibutylamino)-1-(8,10-dichlorobenzo[h]isoquinolin-6-yl)ethanol

2-(dibutylamino)-1-(8,10-dichlorobenzo[h]isoquinolin-6-yl)ethanol (PubChem CID 588361) has the molecular formula C23H28Cl2N2O and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-(dibutylamino)-1-(8,10-dichlorobenzo[h]isoquinolin-6-yl)ethanol.

Molecular Properties

Compound Name2-(dibutylamino)-1-(8,10-dichlorobenzo[h]isoquinolin-6-yl)ethanol
PubChem CID588361
Molecular FormulaC23H28Cl2N2O
Molecular Weight419.40 g/mol
Exact Mass418.16
IUPAC Name2-(dibutylamino)-1-(8,10-dichlorobenzo[h]isoquinolin-6-yl)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc2ccncc2c2c(Cl)cc(Cl)cc12
InChIInChI=1S/C23H28Cl2N2O/c1-3-5-9-27(10-6-4-2)15-22(28)18-11-16-7-8-26-14-20(16)23-19(18)12-17(24)13-21(23)25/h7-8,11-14,22,28H,3-6,9-10,15H2,1-2H3
InChIKeyINMSLSIRKJWEFP-UHFFFAOYSA-N
XLogP6.63
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)-1-(8,10-dichlorobenzo[h]isoquinolin-6-yl)ethanol?
The IUPAC name of 2-(dibutylamino)-1-(8,10-dichlorobenzo[h]isoquinolin-6-yl)ethanol (CID 588361) is 2-(dibutylamino)-1-(8,10-dichlorobenzo[h]isoquinolin-6-yl)ethanol.
What is the SMILES notation for 2-(dibutylamino)-1-(8,10-dichlorobenzo[h]isoquinolin-6-yl)ethanol?
The canonical SMILES for 2-(dibutylamino)-1-(8,10-dichlorobenzo[h]isoquinolin-6-yl)ethanol is CCCCN(CCCC)CC(O)c1cc2ccncc2c2c(Cl)cc(Cl)cc12.
What is the InChIKey of 2-(dibutylamino)-1-(8,10-dichlorobenzo[h]isoquinolin-6-yl)ethanol?
The InChIKey is INMSLSIRKJWEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O/c1-3-5-9-27(10-6-4-2)15-22(28)18-11-16-7-8-26-14-20(16)23-19(18)12-17(24)13-21(23)25/h7-8,11-14,22,28H,3-6,9-10,15H2,1-2H3.
What are the key properties of 2-(dibutylamino)-1-(8,10-dichlorobenzo[h]isoquinolin-6-yl)ethanol?
2-(dibutylamino)-1-(8,10-dichlorobenzo[h]isoquinolin-6-yl)ethanol has a molecular weight of 419.40 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)-1-(8,10-dichlorobenzo[h]isoquinolin-6-yl)ethanol is sourced from PubChem (CID 588361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).