4-bromo-3-(6-methoxyisoquinolin-1-yl)oxyaniline

C16H13BrN2O2 — CID 106540208

IUPAC4-bromo-3-(6-methoxyisoquinolin-1-yl)oxyaniline
SMILESCOc1ccc2c(Oc3cc(N)ccc3Br)nccc2c1
InChIInChI=1S/C16H13BrN2O2/c1-20-12-3-4-13-10(8-12)6-7-19-16(13)21-15-9-11(18)2-5-14(15)17/h2-9H,18H2,1H3
InChIKeyPONIMJGAOSSXED-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.38
Rot. Bonds3

About 4-bromo-3-(6-methoxyisoquinolin-1-yl)oxyaniline

4-bromo-3-(6-methoxyisoquinolin-1-yl)oxyaniline (PubChem CID 106540208) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 4-bromo-3-(6-methoxyisoquinolin-1-yl)oxyaniline.

Molecular Properties

Compound Name4-bromo-3-(6-methoxyisoquinolin-1-yl)oxyaniline
PubChem CID106540208
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name4-bromo-3-(6-methoxyisoquinolin-1-yl)oxyaniline
SMILESCOc1ccc2c(Oc3cc(N)ccc3Br)nccc2c1
InChIInChI=1S/C16H13BrN2O2/c1-20-12-3-4-13-10(8-12)6-7-19-16(13)21-15-9-11(18)2-5-14(15)17/h2-9H,18H2,1H3
InChIKeyPONIMJGAOSSXED-UHFFFAOYSA-N
XLogP4.38
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(6-methoxyisoquinolin-1-yl)oxyaniline
CID 106540158
2-(6-methoxyisoquinolin-1-yl)oxy-5-methylaniline
CID 106540123
4-fluoro-2-(6-methoxyisoquinolin-1-yl)oxyaniline
CID 106540081
1-(4-iodophenoxy)-6-methoxyisoquinoline
CID 106536960
[4-(6-methoxyisoquinolin-1-yl)oxyphenyl]methanol
CID 106541265
4-bromo-3-methoxyaniline;iron
CID 158491783
4-bromo-3-pyridin-4-yloxyaniline
CID 103011740
(6-methoxyisoquinolin-1-yl) hydrogen carbonate
CID 70843477
[3-(6-methoxyisoquinolin-1-yl)oxyphenyl]methanol
CID 106541270
1-(4-amino-2-methoxyphenoxy)isoquinolin-7-ol
CID 106540139
4-(6-methoxyisoquinolin-1-yl)oxythiophene-2-carboxylic acid
CID 106541785
(S)-(6-methoxyisoquinolin-1-yl)-(4-methoxyphenyl)methanol
CID 125482431

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(6-methoxyisoquinolin-1-yl)oxyaniline?
The IUPAC name of 4-bromo-3-(6-methoxyisoquinolin-1-yl)oxyaniline (CID 106540208) is 4-bromo-3-(6-methoxyisoquinolin-1-yl)oxyaniline.
What is the SMILES notation for 4-bromo-3-(6-methoxyisoquinolin-1-yl)oxyaniline?
The canonical SMILES for 4-bromo-3-(6-methoxyisoquinolin-1-yl)oxyaniline is COc1ccc2c(Oc3cc(N)ccc3Br)nccc2c1.
What is the InChIKey of 4-bromo-3-(6-methoxyisoquinolin-1-yl)oxyaniline?
The InChIKey is PONIMJGAOSSXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-20-12-3-4-13-10(8-12)6-7-19-16(13)21-15-9-11(18)2-5-14(15)17/h2-9H,18H2,1H3.
What are the key properties of 4-bromo-3-(6-methoxyisoquinolin-1-yl)oxyaniline?
4-bromo-3-(6-methoxyisoquinolin-1-yl)oxyaniline has a molecular weight of 345.20 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(6-methoxyisoquinolin-1-yl)oxyaniline is sourced from PubChem (CID 106540208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).