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

C17H25FN2O — CID 107878578

IUPAC2-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNCc1cc(CN2CCC3(O)CCCCC3C2)ccc1F
InChIInChI=1S/C17H25FN2O/c18-16-5-4-13(9-14(16)10-19)11-20-8-7-17(21)6-2-1-3-15(17)12-20/h4-5,9,15,21H,1-3,6-8,10-12,19H2
InChIKeyFLIBNHJISKEXHW-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.41
Rot. Bonds3

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

2-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 107878578) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID107878578
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name2-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNCc1cc(CN2CCC3(O)CCCCC3C2)ccc1F
InChIInChI=1S/C17H25FN2O/c18-16-5-4-13(9-14(16)10-19)11-20-8-7-17(21)6-2-1-3-15(17)12-20/h4-5,9,15,21H,1-3,6-8,10-12,19H2
InChIKeyFLIBNHJISKEXHW-UHFFFAOYSA-N
XLogP2.41
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81095355
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107910
2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81114973
2-[(4-iodophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81103510
2-[(3-amino-4-methoxyphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81099811
4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide
CID 81096048
2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-5-fluorobenzonitrile
CID 81108061
2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-4-fluorobenzonitrile
CID 81107909
[5-[(4-ethylpiperidin-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107878208
[2-fluoro-5-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 107878368
2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid
CID 74231456
2-[(5-methylfuran-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115351

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 107878578) is 2-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is NCc1cc(CN2CCC3(O)CCCCC3C2)ccc1F.
What is the InChIKey of 2-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is FLIBNHJISKEXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O/c18-16-5-4-13(9-14(16)10-19)11-20-8-7-17(21)6-2-1-3-15(17)12-20/h4-5,9,15,21H,1-3,6-8,10-12,19H2.
What are the key properties of 2-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 292.40 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 107878578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).