2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol

C11H12FN3O — CID 82569992

IUPAC2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol
SMILESNc1ccc(F)c2ccnc(NCCO)c12
InChIInChI=1S/C11H12FN3O/c12-8-1-2-9(13)10-7(8)3-4-14-11(10)15-5-6-16/h1-4,16H,5-6,13H2,(H,14,15)
InChIKeyHRHYJLAKXGNUJR-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.36
Rot. Bonds3

About 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol

2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol (PubChem CID 82569992) has the molecular formula C11H12FN3O and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol
PubChem CID82569992
Molecular FormulaC11H12FN3O
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Name2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol
SMILESNc1ccc(F)c2ccnc(NCCO)c12
InChIInChI=1S/C11H12FN3O/c12-8-1-2-9(13)10-7(8)3-4-14-11(10)15-5-6-16/h1-4,16H,5-6,13H2,(H,14,15)
InChIKeyHRHYJLAKXGNUJR-UHFFFAOYSA-N
XLogP1.36
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.36
H-Bond Donors ≤ 53
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-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol?
The IUPAC name of 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol (CID 82569992) is 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol.
What is the SMILES notation for 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol?
The canonical SMILES for 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol is Nc1ccc(F)c2ccnc(NCCO)c12.
What is the InChIKey of 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol?
The InChIKey is HRHYJLAKXGNUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c12-8-1-2-9(13)10-7(8)3-4-14-11(10)15-5-6-16/h1-4,16H,5-6,13H2,(H,14,15).
What are the key properties of 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol?
2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol has a molecular weight of 221.23 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol is sourced from PubChem (CID 82569992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).