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

C17H25FN2 — CID 102726773

IUPAC1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-fluorophenyl]ethanamine
SMILESCC(N)c1c(F)cccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H25FN2/c1-12(19)17-14(18)8-4-10-16(17)20-11-5-7-13-6-2-3-9-15(13)20/h4,8,10,12-13,15H,2-3,5-7,9,11,19H2,1H3/t12?,13-,15-/m1/s1
InChIKeyITMGYOSEQJPANB-JYRZLJSNSA-N
MW276.40 g/mol
LogP4.00
Rot. Bonds2

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

1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-fluorophenyl]ethanamine (PubChem CID 102726773) has the molecular formula C17H25FN2 and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-fluorophenyl]ethanamine.

Molecular Properties

Compound Name1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-fluorophenyl]ethanamine
PubChem CID102726773
Molecular FormulaC17H25FN2
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-fluorophenyl]ethanamine
SMILESCC(N)c1c(F)cccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H25FN2/c1-12(19)17-14(18)8-4-10-16(17)20-11-5-7-13-6-2-3-9-15(13)20/h4,8,10,12-13,15H,2-3,5-7,9,11,19H2,1H3/t12?,13-,15-/m1/s1
InChIKeyITMGYOSEQJPANB-JYRZLJSNSA-N
XLogP4.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(1S)-1-[2-(2-cyclopentylpyrrolidin-1-yl)-6-fluorophenyl]ethanol
CID 78940819
1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-fluorophenyl]-N-methylethanamine
CID 65320533
1-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluorophenyl]ethanamine
CID 62889981
(1R)-1-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluorophenyl]ethanamine
CID 63368980
(1R)-1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorophenyl]ethanamine
CID 113335795
1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorophenyl]ethanamine
CID 115560206
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluorophenyl]ethanamine
CID 102726753
2-(2-cyclopentylpyrrolidin-1-yl)-6-fluorobenzonitrile
CID 78915986
2-(2-cyclopentylpyrrolidin-1-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 79515430
1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]ethanamine
CID 65320484
(1S)-1-[2-(3-ethylpiperidin-1-yl)-6-fluorophenyl]ethanamine
CID 78934450
1-[2-fluoro-6-(2-methylpyrrolidin-1-yl)phenyl]ethanol
CID 60974750

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-fluorophenyl]ethanamine?
The IUPAC name of 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-fluorophenyl]ethanamine (CID 102726773) is 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-fluorophenyl]ethanamine.
What is the SMILES notation for 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-fluorophenyl]ethanamine?
The canonical SMILES for 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-fluorophenyl]ethanamine is CC(N)c1c(F)cccc1N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-fluorophenyl]ethanamine?
The InChIKey is ITMGYOSEQJPANB-JYRZLJSNSA-N. The full InChI is InChI=1S/C17H25FN2/c1-12(19)17-14(18)8-4-10-16(17)20-11-5-7-13-6-2-3-9-15(13)20/h4,8,10,12-13,15H,2-3,5-7,9,11,19H2,1H3/t12?,13-,15-/m1/s1.
What are the key properties of 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-fluorophenyl]ethanamine?
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-fluorophenyl]ethanamine has a molecular weight of 276.40 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-fluorophenyl]ethanamine is sourced from PubChem (CID 102726773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).