3-bromo-2-[(5-chloroquinolin-8-yl)oxymethyl]aniline

C16H12BrClN2O — CID 43349768

IUPAC3-bromo-2-[(5-chloroquinolin-8-yl)oxymethyl]aniline
SMILESNc1cccc(Br)c1COc1ccc(Cl)c2cccnc12
InChIInChI=1S/C16H12BrClN2O/c17-12-4-1-5-14(19)11(12)9-21-15-7-6-13(18)10-3-2-8-20-16(10)15/h1-8H,9,19H2
InChIKeyVSKWWBXIHIGOGR-UHFFFAOYSA-N
MW363.64 g/mol
LogP4.81
Rot. Bonds3

About 3-bromo-2-[(5-chloroquinolin-8-yl)oxymethyl]aniline

3-bromo-2-[(5-chloroquinolin-8-yl)oxymethyl]aniline (PubChem CID 43349768) has the molecular formula C16H12BrClN2O and a molecular weight of 363.64 g/mol. Its IUPAC name is 3-bromo-2-[(5-chloroquinolin-8-yl)oxymethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(5-chloroquinolin-8-yl)oxymethyl]aniline
PubChem CID43349768
Molecular FormulaC16H12BrClN2O
Molecular Weight363.64 g/mol
Exact Mass361.98
IUPAC Name3-bromo-2-[(5-chloroquinolin-8-yl)oxymethyl]aniline
SMILESNc1cccc(Br)c1COc1ccc(Cl)c2cccnc12
InChIInChI=1S/C16H12BrClN2O/c17-12-4-1-5-14(19)11(12)9-21-15-7-6-13(18)10-3-2-8-20-16(10)15/h1-8H,9,19H2
InChIKeyVSKWWBXIHIGOGR-UHFFFAOYSA-N
XLogP4.81
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 54.81
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

5-Chloro-8-phenoxyquinoline
CID 2767025
5-Chloro-8-[(3-Chlorobenzyl)oxy]quinoline
CID 56643075
Mls003115987
CID 330737
5-Chloro-8-quinolyl N-phenylcarbamate
CID 853660
5-Chloro-8-[(2-nitrophenyl)methoxy]quinoline
CID 752750
8-[(4-Bromophenyl)methoxy]quinoline
CID 902797
2-[(5-Chloroquinolin-8-YL)oxy]-N-methylacetamide
CID 973403
8-[3-(2-Bromophenoxy)propoxy]quinoline
CID 2283404
8-[3-(4-Bromophenoxy)propoxy]quinoline
CID 2284304
8-(Benzyloxy)-5-Chloroquinoline
CID 18968588
5-Chloro-8-(2-nitrophenoxy)quinoline
CID 1487022
8-{2-[2-(2-Bromo-4-chlorophenoxy)ethoxy]ethoxy}quinoline
CID 2284155

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(5-chloroquinolin-8-yl)oxymethyl]aniline?
The IUPAC name of 3-bromo-2-[(5-chloroquinolin-8-yl)oxymethyl]aniline (CID 43349768) is 3-bromo-2-[(5-chloroquinolin-8-yl)oxymethyl]aniline.
What is the SMILES notation for 3-bromo-2-[(5-chloroquinolin-8-yl)oxymethyl]aniline?
The canonical SMILES for 3-bromo-2-[(5-chloroquinolin-8-yl)oxymethyl]aniline is Nc1cccc(Br)c1COc1ccc(Cl)c2cccnc12.
What is the InChIKey of 3-bromo-2-[(5-chloroquinolin-8-yl)oxymethyl]aniline?
The InChIKey is VSKWWBXIHIGOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O/c17-12-4-1-5-14(19)11(12)9-21-15-7-6-13(18)10-3-2-8-20-16(10)15/h1-8H,9,19H2.
What are the key properties of 3-bromo-2-[(5-chloroquinolin-8-yl)oxymethyl]aniline?
3-bromo-2-[(5-chloroquinolin-8-yl)oxymethyl]aniline has a molecular weight of 363.64 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(5-chloroquinolin-8-yl)oxymethyl]aniline is sourced from PubChem (CID 43349768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).