2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine

C17H25FN2 — CID 63782238

IUPAC2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine
SMILESNCCc1cc(F)ccc1N1CCC2CCCCC2C1
InChIInChI=1S/C17H25FN2/c18-16-5-6-17(14(11-16)7-9-19)20-10-8-13-3-1-2-4-15(13)12-20/h5-6,11,13,15H,1-4,7-10,12,19H2
InChIKeyGSKNTFBGSJNNGP-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.34
Rot. Bonds3

About 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine

2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine (PubChem CID 63782238) has the molecular formula C17H25FN2 and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine.

Molecular Properties

Compound Name2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine
PubChem CID63782238
Molecular FormulaC17H25FN2
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine
SMILESNCCc1cc(F)ccc1N1CCC2CCCCC2C1
InChIInChI=1S/C17H25FN2/c18-16-5-6-17(14(11-16)7-9-19)20-10-8-13-3-1-2-4-15(13)12-20/h5-6,11,13,15H,1-4,7-10,12,19H2
InChIKeyGSKNTFBGSJNNGP-UHFFFAOYSA-N
XLogP3.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine with MolForge

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Related Compounds

1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine
CID 43620568
2-[5-fluoro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanamine
CID 79171052
2-[5-fluoro-2-(4-methylsulfanylpiperidin-1-yl)phenyl]ethanamine
CID 114238550
2-[2-(4,4-dimethylpiperidin-1-yl)-5-fluorophenyl]ethanamine
CID 63784618
2-(5-fluoro-2-morpholin-4-ylphenyl)ethanamine
CID 63784729
[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol
CID 43620551
1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorophenyl]propan-2-amine
CID 115562562
4-[2-(2-aminoethyl)-4-fluorophenyl]piperazine-1-carbaldehyde
CID 82297807
[5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)phenyl]methanamine
CID 63170949
6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81198623
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline
CID 43620175
N-[[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorophenyl]methyl]cyclopropanamine
CID 115560640

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine?
The IUPAC name of 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine (CID 63782238) is 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine.
What is the SMILES notation for 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine?
The canonical SMILES for 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine is NCCc1cc(F)ccc1N1CCC2CCCCC2C1.
What is the InChIKey of 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine?
The InChIKey is GSKNTFBGSJNNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2/c18-16-5-6-17(14(11-16)7-9-19)20-10-8-13-3-1-2-4-15(13)12-20/h5-6,11,13,15H,1-4,7-10,12,19H2.
What are the key properties of 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine?
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine has a molecular weight of 276.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine is sourced from PubChem (CID 63782238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).