4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol

C17H19FN2O — CID 107720739

IUPAC4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol
SMILESCC(c1ccc(O)cc1F)N1CCc2c(N)cccc2C1
InChIInChI=1S/C17H19FN2O/c1-11(14-6-5-13(21)9-16(14)18)20-8-7-15-12(10-20)3-2-4-17(15)19/h2-6,9,11,21H,7-8,10,19H2,1H3
InChIKeyKMZIXOQHCYOBEY-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.23
Rot. Bonds2

About 4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol

4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol (PubChem CID 107720739) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol.

Molecular Properties

Compound Name4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol
PubChem CID107720739
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol
SMILESCC(c1ccc(O)cc1F)N1CCc2c(N)cccc2C1
InChIInChI=1S/C17H19FN2O/c1-11(14-6-5-13(21)9-16(14)18)20-8-7-15-12(10-20)3-2-4-17(15)19/h2-6,9,11,21H,7-8,10,19H2,1H3
InChIKeyKMZIXOQHCYOBEY-UHFFFAOYSA-N
XLogP3.23
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 82959480
2-[1-(2,5-dimethylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017308
2-(3-methylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61018845
2-[1-(5-methylfuran-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 54903843
2-[1-(2-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 114832254
2-[1-(5-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 54903806
2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol
CID 61019002
4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol
CID 61019113
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylpropanamide
CID 61015189
3-fluoro-4-[1-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenol
CID 107721024
3-fluoro-4-[1-[4-(2-methylpropyl)piperazin-1-yl]ethyl]phenol
CID 107721087
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide
CID 61013701

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol?
The IUPAC name of 4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol (CID 107720739) is 4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol.
What is the SMILES notation for 4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol?
The canonical SMILES for 4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol is CC(c1ccc(O)cc1F)N1CCc2c(N)cccc2C1.
What is the InChIKey of 4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol?
The InChIKey is KMZIXOQHCYOBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O/c1-11(14-6-5-13(21)9-16(14)18)20-8-7-15-12(10-20)3-2-4-17(15)19/h2-6,9,11,21H,7-8,10,19H2,1H3.
What are the key properties of 4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol?
4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol has a molecular weight of 286.35 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol is sourced from PubChem (CID 107720739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).