2-fluoro-5-(isoquinolin-8-ylmethoxy)-4-methoxyaniline

C17H15FN2O2 — CID 166065965

IUPAC2-fluoro-5-(isoquinolin-8-ylmethoxy)-4-methoxyaniline
SMILESCOc1cc(F)c(N)cc1OCc1cccc2ccncc12
InChIInChI=1S/C17H15FN2O2/c1-21-16-7-14(18)15(19)8-17(16)22-10-12-4-2-3-11-5-6-20-9-13(11)12/h2-9H,10,19H2,1H3
InChIKeyHZAPGJLLFHYRCK-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.54
Rot. Bonds4

About 2-fluoro-5-(isoquinolin-8-ylmethoxy)-4-methoxyaniline

2-fluoro-5-(isoquinolin-8-ylmethoxy)-4-methoxyaniline (PubChem CID 166065965) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-fluoro-5-(isoquinolin-8-ylmethoxy)-4-methoxyaniline.

Molecular Properties

Compound Name2-fluoro-5-(isoquinolin-8-ylmethoxy)-4-methoxyaniline
PubChem CID166065965
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC Name2-fluoro-5-(isoquinolin-8-ylmethoxy)-4-methoxyaniline
SMILESCOc1cc(F)c(N)cc1OCc1cccc2ccncc12
InChIInChI=1S/C17H15FN2O2/c1-21-16-7-14(18)15(19)8-17(16)22-10-12-4-2-3-11-5-6-20-9-13(11)12/h2-9H,10,19H2,1H3
InChIKeyHZAPGJLLFHYRCK-UHFFFAOYSA-N
XLogP3.54
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(isoquinolin-8-ylmethoxy)-4-methoxyaniline?
The IUPAC name of 2-fluoro-5-(isoquinolin-8-ylmethoxy)-4-methoxyaniline (CID 166065965) is 2-fluoro-5-(isoquinolin-8-ylmethoxy)-4-methoxyaniline.
What is the SMILES notation for 2-fluoro-5-(isoquinolin-8-ylmethoxy)-4-methoxyaniline?
The canonical SMILES for 2-fluoro-5-(isoquinolin-8-ylmethoxy)-4-methoxyaniline is COc1cc(F)c(N)cc1OCc1cccc2ccncc12.
What is the InChIKey of 2-fluoro-5-(isoquinolin-8-ylmethoxy)-4-methoxyaniline?
The InChIKey is HZAPGJLLFHYRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2/c1-21-16-7-14(18)15(19)8-17(16)22-10-12-4-2-3-11-5-6-20-9-13(11)12/h2-9H,10,19H2,1H3.
What are the key properties of 2-fluoro-5-(isoquinolin-8-ylmethoxy)-4-methoxyaniline?
2-fluoro-5-(isoquinolin-8-ylmethoxy)-4-methoxyaniline has a molecular weight of 298.32 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(isoquinolin-8-ylmethoxy)-4-methoxyaniline is sourced from PubChem (CID 166065965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).