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

C16H13ClN2O2 — CID 106540158

IUPAC4-chloro-3-(6-methoxyisoquinolin-1-yl)oxyaniline
SMILESCOc1ccc2c(Oc3cc(N)ccc3Cl)nccc2c1
InChIInChI=1S/C16H13ClN2O2/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
InChIKeyCKCSFHSQLIPSOK-UHFFFAOYSA-N
MW300.75 g/mol
LogP4.27
Rot. Bonds3

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

4-chloro-3-(6-methoxyisoquinolin-1-yl)oxyaniline (PubChem CID 106540158) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 4-chloro-3-(6-methoxyisoquinolin-1-yl)oxyaniline.

Molecular Properties

Compound Name4-chloro-3-(6-methoxyisoquinolin-1-yl)oxyaniline
PubChem CID106540158
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name4-chloro-3-(6-methoxyisoquinolin-1-yl)oxyaniline
SMILESCOc1ccc2c(Oc3cc(N)ccc3Cl)nccc2c1
InChIInChI=1S/C16H13ClN2O2/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
InChIKeyCKCSFHSQLIPSOK-UHFFFAOYSA-N
XLogP4.27
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 54.27
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-bromo-3-(6-methoxyisoquinolin-1-yl)oxyaniline
CID 106540208
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
3-chloro-4-(7-methoxyquinolin-4-yl)oxyaniline
CID 90017152
1-chloro-6-methoxyisoquinoline;ethane
CID 91465219
[4-(6-methoxyisoquinolin-1-yl)oxyphenyl]methanol
CID 106541265
(6-methoxyisoquinolin-1-yl) hydrogen carbonate
CID 70843477
3-chloro-4-(6-methoxyquinazolin-4-yl)oxyaniline
CID 141106562
[3-(6-methoxyisoquinolin-1-yl)oxyphenyl]methanol
CID 106541270
1-(4-amino-2-methoxyphenoxy)isoquinolin-7-ol
CID 106540139
4-chloro-3-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]aniline
CID 82891927

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(6-methoxyisoquinolin-1-yl)oxyaniline?
The IUPAC name of 4-chloro-3-(6-methoxyisoquinolin-1-yl)oxyaniline (CID 106540158) is 4-chloro-3-(6-methoxyisoquinolin-1-yl)oxyaniline.
What is the SMILES notation for 4-chloro-3-(6-methoxyisoquinolin-1-yl)oxyaniline?
The canonical SMILES for 4-chloro-3-(6-methoxyisoquinolin-1-yl)oxyaniline is COc1ccc2c(Oc3cc(N)ccc3Cl)nccc2c1.
What is the InChIKey of 4-chloro-3-(6-methoxyisoquinolin-1-yl)oxyaniline?
The InChIKey is CKCSFHSQLIPSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/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-chloro-3-(6-methoxyisoquinolin-1-yl)oxyaniline?
4-chloro-3-(6-methoxyisoquinolin-1-yl)oxyaniline has a molecular weight of 300.75 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(6-methoxyisoquinolin-1-yl)oxyaniline is sourced from PubChem (CID 106540158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).