2-(5-bromoisoquinolin-1-yl)oxy-4,5-dichloroaniline

C15H9BrCl2N2O — CID 107501100

IUPAC2-(5-bromoisoquinolin-1-yl)oxy-4,5-dichloroaniline
SMILESNc1cc(Cl)c(Cl)cc1Oc1nccc2c(Br)cccc12
InChIInChI=1S/C15H9BrCl2N2O/c16-10-3-1-2-9-8(10)4-5-20-15(9)21-14-7-12(18)11(17)6-13(14)19/h1-7H,19H2
InChIKeyAMZHYLKFZAZADP-UHFFFAOYSA-N
MW384.06 g/mol
LogP5.68
Rot. Bonds2

About 2-(5-bromoisoquinolin-1-yl)oxy-4,5-dichloroaniline

2-(5-bromoisoquinolin-1-yl)oxy-4,5-dichloroaniline (PubChem CID 107501100) has the molecular formula C15H9BrCl2N2O and a molecular weight of 384.06 g/mol. Its IUPAC name is 2-(5-bromoisoquinolin-1-yl)oxy-4,5-dichloroaniline.

Molecular Properties

Compound Name2-(5-bromoisoquinolin-1-yl)oxy-4,5-dichloroaniline
PubChem CID107501100
Molecular FormulaC15H9BrCl2N2O
Molecular Weight384.06 g/mol
Exact Mass381.93
IUPAC Name2-(5-bromoisoquinolin-1-yl)oxy-4,5-dichloroaniline
SMILESNc1cc(Cl)c(Cl)cc1Oc1nccc2c(Br)cccc12
InChIInChI=1S/C15H9BrCl2N2O/c16-10-3-1-2-9-8(10)4-5-20-15(9)21-14-7-12(18)11(17)6-13(14)19/h1-7H,19H2
InChIKeyAMZHYLKFZAZADP-UHFFFAOYSA-N
XLogP5.68
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.06
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-bromoisoquinolin-1-yl)oxy-6-chlorophenyl]methanamine
CID 106541842
2-(5-bromoisoquinolin-1-yl)oxy-3-methylaniline
CID 106540174
5-bromo-1-(2-bromo-4-fluorophenoxy)isoquinoline
CID 106536941
5-bromo-1-(5-bromo-2-fluorophenoxy)isoquinoline
CID 106537014
5-bromo-1-(3-bromo-5-fluorophenoxy)isoquinoline
CID 106536992
4,5-dichloro-2-pyridin-2-yloxyaniline
CID 107501007
4,5-dichloro-2-(2-methylpyrimidin-4-yl)oxyaniline
CID 107500964
1-[4-(5-bromoisoquinolin-1-yl)oxyphenyl]-N-methylmethanamine
CID 106541292
4-(5-bromoisoquinolin-1-yl)oxybenzoic acid
CID 106541777
5-bromo-2-[(3-chloro-2-pyridinyl)oxy]aniline
CID 65429796
4,5-dichloro-2-(5-chloropyrimidin-2-yl)oxyaniline
CID 107501129
3-chloro-2-isoquinolin-1-yloxyaniline
CID 107718011

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromoisoquinolin-1-yl)oxy-4,5-dichloroaniline?
The IUPAC name of 2-(5-bromoisoquinolin-1-yl)oxy-4,5-dichloroaniline (CID 107501100) is 2-(5-bromoisoquinolin-1-yl)oxy-4,5-dichloroaniline.
What is the SMILES notation for 2-(5-bromoisoquinolin-1-yl)oxy-4,5-dichloroaniline?
The canonical SMILES for 2-(5-bromoisoquinolin-1-yl)oxy-4,5-dichloroaniline is Nc1cc(Cl)c(Cl)cc1Oc1nccc2c(Br)cccc12.
What is the InChIKey of 2-(5-bromoisoquinolin-1-yl)oxy-4,5-dichloroaniline?
The InChIKey is AMZHYLKFZAZADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrCl2N2O/c16-10-3-1-2-9-8(10)4-5-20-15(9)21-14-7-12(18)11(17)6-13(14)19/h1-7H,19H2.
What are the key properties of 2-(5-bromoisoquinolin-1-yl)oxy-4,5-dichloroaniline?
2-(5-bromoisoquinolin-1-yl)oxy-4,5-dichloroaniline has a molecular weight of 384.06 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromoisoquinolin-1-yl)oxy-4,5-dichloroaniline is sourced from PubChem (CID 107501100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).