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

C17H25FN2 — CID 107522123

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine
SMILESNC(CN1CCC[C@H]2CCCC[C@H]21)c1cccc(F)c1
InChIInChI=1S/C17H25FN2/c18-15-8-3-6-14(11-15)16(19)12-20-10-4-7-13-5-1-2-9-17(13)20/h3,6,8,11,13,16-17H,1-2,4-5,7,9-10,12,19H2/t13-,16?,17-/m1/s1
InChIKeyLJEGGICXHGBPFO-BGJMICDISA-N
MW276.40 g/mol
LogP3.48
Rot. Bonds3

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

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine (PubChem CID 107522123) has the molecular formula C17H25FN2 and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine
PubChem CID107522123
Molecular FormulaC17H25FN2
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine
SMILESNC(CN1CCC[C@H]2CCCC[C@H]21)c1cccc(F)c1
InChIInChI=1S/C17H25FN2/c18-15-8-3-6-14(11-15)16(19)12-20-10-4-7-13-5-1-2-9-17(13)20/h3,6,8,11,13,16-17H,1-2,4-5,7,9-10,12,19H2/t13-,16?,17-/m1/s1
InChIKeyLJEGGICXHGBPFO-BGJMICDISA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-difluorophenyl)ethanamine
CID 107522127
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-methoxyphenyl)ethanamine
CID 65320749
1-(3-fluorophenyl)-2-(4-methylazepan-1-yl)ethanamine
CID 107521219
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol
CID 102725506
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine
CID 62643280
1-(3-fluorophenyl)-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanamine
CID 107521089
3-(2-cyclopentylpyrrolidin-1-yl)-2-methyl-1-phenylpropan-1-amine
CID 62617910
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-fluorophenyl)propan-1-amine
CID 62643800
2-(4-tert-butylazepan-1-yl)-1-(3-fluorophenyl)ethanamine
CID 107521429
2-[2-amino-2-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 107522877
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methoxyphenyl)ethanamine
CID 82747780
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-(3-fluorophenyl)ethanamine
CID 107520322

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine (CID 107522123) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine is NC(CN1CCC[C@H]2CCCC[C@H]21)c1cccc(F)c1.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine?
The InChIKey is LJEGGICXHGBPFO-BGJMICDISA-N. The full InChI is InChI=1S/C17H25FN2/c18-15-8-3-6-14(11-15)16(19)12-20-10-4-7-13-5-1-2-9-17(13)20/h3,6,8,11,13,16-17H,1-2,4-5,7,9-10,12,19H2/t13-,16?,17-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine has a molecular weight of 276.40 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 107522123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).