1-(3-bromo-2-phenylquinolin-4-yl)-2-(dibutylamino)ethanol

C25H31BrN2O — CID 90669690

IUPAC1-(3-bromo-2-phenylquinolin-4-yl)-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1c(Br)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C25H31BrN2O/c1-3-5-16-28(17-6-4-2)18-22(29)23-20-14-10-11-15-21(20)27-25(24(23)26)19-12-8-7-9-13-19/h7-15,22,29H,3-6,16-18H2,1-2H3
InChIKeyNSJGJJWFIOSQOL-UHFFFAOYSA-N
MW455.44 g/mol
LogP6.60
Rot. Bonds10

About 1-(3-bromo-2-phenylquinolin-4-yl)-2-(dibutylamino)ethanol

1-(3-bromo-2-phenylquinolin-4-yl)-2-(dibutylamino)ethanol (PubChem CID 90669690) has the molecular formula C25H31BrN2O and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-(3-bromo-2-phenylquinolin-4-yl)-2-(dibutylamino)ethanol.

Molecular Properties

Compound Name1-(3-bromo-2-phenylquinolin-4-yl)-2-(dibutylamino)ethanol
PubChem CID90669690
Molecular FormulaC25H31BrN2O
Molecular Weight455.44 g/mol
Exact Mass454.16
IUPAC Name1-(3-bromo-2-phenylquinolin-4-yl)-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1c(Br)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C25H31BrN2O/c1-3-5-16-28(17-6-4-2)18-22(29)23-20-14-10-11-15-21(20)27-25(24(23)26)19-12-8-7-9-13-19/h7-15,22,29H,3-6,16-18H2,1-2H3
InChIKeyNSJGJJWFIOSQOL-UHFFFAOYSA-N
XLogP6.60
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-phenylquinolin-4-yl)-2-(dibutylamino)ethanol?
The IUPAC name of 1-(3-bromo-2-phenylquinolin-4-yl)-2-(dibutylamino)ethanol (CID 90669690) is 1-(3-bromo-2-phenylquinolin-4-yl)-2-(dibutylamino)ethanol.
What is the SMILES notation for 1-(3-bromo-2-phenylquinolin-4-yl)-2-(dibutylamino)ethanol?
The canonical SMILES for 1-(3-bromo-2-phenylquinolin-4-yl)-2-(dibutylamino)ethanol is CCCCN(CCCC)CC(O)c1c(Br)c(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 1-(3-bromo-2-phenylquinolin-4-yl)-2-(dibutylamino)ethanol?
The InChIKey is NSJGJJWFIOSQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O/c1-3-5-16-28(17-6-4-2)18-22(29)23-20-14-10-11-15-21(20)27-25(24(23)26)19-12-8-7-9-13-19/h7-15,22,29H,3-6,16-18H2,1-2H3.
What are the key properties of 1-(3-bromo-2-phenylquinolin-4-yl)-2-(dibutylamino)ethanol?
1-(3-bromo-2-phenylquinolin-4-yl)-2-(dibutylamino)ethanol has a molecular weight of 455.44 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-phenylquinolin-4-yl)-2-(dibutylamino)ethanol is sourced from PubChem (CID 90669690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).