1-[6-chloro-2-(2,4-dimethylphenyl)benzo[h]quinolin-4-yl]-2-(dibutylamino)ethanol;hydrochloride

C31H38Cl2N2O — CID 90677909

IUPAC1-[6-chloro-2-(2,4-dimethylphenyl)benzo[h]quinolin-4-yl]-2-(dibutylamino)ethanol;hydrochloride
SMILESCCCCN(CCCC)CC(O)c1cc(-c2ccc(C)cc2C)nc2c1cc(Cl)c1ccccc12.Cl
InChIInChI=1S/C31H37ClN2O.ClH/c1-5-7-15-34(16-8-6-2)20-30(35)26-19-29(23-14-13-21(3)17-22(23)4)33-31-25-12-10-9-11-24(25)28(32)18-27(26)31;/h9-14,17-19,30,35H,5-8,15-16,20H2,1-4H3;1H
InChIKeyIIDCBDLOOMKZND-UHFFFAOYSA-N
MW525.56 g/mol
LogP8.68
Rot. Bonds10

About 1-[6-chloro-2-(2,4-dimethylphenyl)benzo[h]quinolin-4-yl]-2-(dibutylamino)ethanol;hydrochloride

1-[6-chloro-2-(2,4-dimethylphenyl)benzo[h]quinolin-4-yl]-2-(dibutylamino)ethanol;hydrochloride (PubChem CID 90677909) has the molecular formula C31H38Cl2N2O and a molecular weight of 525.56 g/mol. Its IUPAC name is 1-[6-chloro-2-(2,4-dimethylphenyl)benzo[h]quinolin-4-yl]-2-(dibutylamino)ethanol;hydrochloride.

Molecular Properties

Compound Name1-[6-chloro-2-(2,4-dimethylphenyl)benzo[h]quinolin-4-yl]-2-(dibutylamino)ethanol;hydrochloride
PubChem CID90677909
Molecular FormulaC31H38Cl2N2O
Molecular Weight525.56 g/mol
Exact Mass524.24
IUPAC Name1-[6-chloro-2-(2,4-dimethylphenyl)benzo[h]quinolin-4-yl]-2-(dibutylamino)ethanol;hydrochloride
SMILESCCCCN(CCCC)CC(O)c1cc(-c2ccc(C)cc2C)nc2c1cc(Cl)c1ccccc12.Cl
InChIInChI=1S/C31H37ClN2O.ClH/c1-5-7-15-34(16-8-6-2)20-30(35)26-19-29(23-14-13-21(3)17-22(23)4)33-31-25-12-10-9-11-24(25)28(32)18-27(26)31;/h9-14,17-19,30,35H,5-8,15-16,20H2,1-4H3;1H
InChIKeyIIDCBDLOOMKZND-UHFFFAOYSA-N
XLogP8.68
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[6-chloro-2-(2,4-dimethylphenyl)benzo[h]quinolin-4-yl]-2-(dibutylamino)ethanol;hydrochloride 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 1-[6-chloro-2-(2,4-dimethylphenyl)benzo[h]quinolin-4-yl]-2-(dibutylamino)ethanol;hydrochloride?
The IUPAC name of 1-[6-chloro-2-(2,4-dimethylphenyl)benzo[h]quinolin-4-yl]-2-(dibutylamino)ethanol;hydrochloride (CID 90677909) is 1-[6-chloro-2-(2,4-dimethylphenyl)benzo[h]quinolin-4-yl]-2-(dibutylamino)ethanol;hydrochloride.
What is the SMILES notation for 1-[6-chloro-2-(2,4-dimethylphenyl)benzo[h]quinolin-4-yl]-2-(dibutylamino)ethanol;hydrochloride?
The canonical SMILES for 1-[6-chloro-2-(2,4-dimethylphenyl)benzo[h]quinolin-4-yl]-2-(dibutylamino)ethanol;hydrochloride is CCCCN(CCCC)CC(O)c1cc(-c2ccc(C)cc2C)nc2c1cc(Cl)c1ccccc12.Cl.
What is the InChIKey of 1-[6-chloro-2-(2,4-dimethylphenyl)benzo[h]quinolin-4-yl]-2-(dibutylamino)ethanol;hydrochloride?
The InChIKey is IIDCBDLOOMKZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN2O.ClH/c1-5-7-15-34(16-8-6-2)20-30(35)26-19-29(23-14-13-21(3)17-22(23)4)33-31-25-12-10-9-11-24(25)28(32)18-27(26)31;/h9-14,17-19,30,35H,5-8,15-16,20H2,1-4H3;1H.
What are the key properties of 1-[6-chloro-2-(2,4-dimethylphenyl)benzo[h]quinolin-4-yl]-2-(dibutylamino)ethanol;hydrochloride?
1-[6-chloro-2-(2,4-dimethylphenyl)benzo[h]quinolin-4-yl]-2-(dibutylamino)ethanol;hydrochloride has a molecular weight of 525.56 g/mol, XLogP of 8.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-(2,4-dimethylphenyl)benzo[h]quinolin-4-yl]-2-(dibutylamino)ethanol;hydrochloride is sourced from PubChem (CID 90677909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).