2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C17H25FN2O — CID 81095350

IUPAC2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCC(N)c1cc(F)ccc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C17H25FN2O/c1-12(19)15-10-14(18)5-6-16(15)20-9-8-17(21)7-3-2-4-13(17)11-20/h5-6,10,12-13,21H,2-4,7-9,11,19H2,1H3
InChIKeySUYDOGQZHQWTBY-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.98
Rot. Bonds2

About 2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81095350) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81095350
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCC(N)c1cc(F)ccc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C17H25FN2O/c1-12(19)15-10-14(18)5-6-16(15)20-9-8-17(21)7-3-2-4-13(17)11-20/h5-6,10,12-13,21H,2-4,7-9,11,19H2,1H3
InChIKeySUYDOGQZHQWTBY-UHFFFAOYSA-N
XLogP2.98
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 103959060
1-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]-4-methylpiperidin-3-ol
CID 102958910
1-[2-(1-aminoethyl)-4-fluorophenyl]pyrrolidine-3,4-diol
CID 106669964
1-(5-fluoro-2-pyrrolidin-1-ylphenyl)ethanamine
CID 43188715
2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097071
2-[2-(1-hydroxypropyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 115996043
1-[2-(1-aminoethyl)-4-fluorophenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63163789
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide
CID 81096252
2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097818
(1R)-1-[2-(2-ethylpiperidin-1-yl)-5-fluorophenyl]ethanamine
CID 63368240
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid
CID 81108525
(1R)-1-[5-fluoro-2-[3-(methoxymethyl)piperidin-1-yl]phenyl]ethanamine
CID 106587289

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81095350) is 2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CC(N)c1cc(F)ccc1N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is SUYDOGQZHQWTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-12(19)15-10-14(18)5-6-16(15)20-9-8-17(21)7-3-2-4-13(17)11-20/h5-6,10,12-13,21H,2-4,7-9,11,19H2,1H3.
What are the key properties of 2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 292.40 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81095350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).