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

C15H23ClN2S — CID 102725518

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5-chlorothiophen-2-yl)ethanamine
SMILESNCC(c1ccc(Cl)s1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H23ClN2S/c16-15-8-7-14(19-15)13(10-17)18-9-3-5-11-4-1-2-6-12(11)18/h7-8,11-13H,1-6,9-10,17H2/t11-,12-,13?/m1/s1
InChIKeyVTKJRXBFMJNDPG-ZNRZSNADSA-N
MW298.88 g/mol
LogP4.06
Rot. Bonds3

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

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5-chlorothiophen-2-yl)ethanamine (PubChem CID 102725518) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5-chlorothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5-chlorothiophen-2-yl)ethanamine
PubChem CID102725518
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5-chlorothiophen-2-yl)ethanamine
SMILESNCC(c1ccc(Cl)s1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H23ClN2S/c16-15-8-7-14(19-15)13(10-17)18-9-3-5-11-4-1-2-6-12(11)18/h7-8,11-13H,1-6,9-10,17H2/t11-,12-,13?/m1/s1
InChIKeyVTKJRXBFMJNDPG-ZNRZSNADSA-N
XLogP4.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-(5-chlorothiophen-2-yl)-2-(2-methylpiperidin-1-yl)ethanamine
CID 43146867
2-(2-cyclopentylpyrrolidin-1-yl)-2-(5-ethylthiophen-2-yl)ethanamine
CID 62346451
2-(5-chlorothiophen-2-yl)-2-[3-(methoxymethyl)piperidin-1-yl]ethanamine
CID 106586033
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanamine
CID 114843235
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(4-bromophenyl)ethanamine
CID 65319165
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(3,4-difluorophenyl)ethanamine
CID 43628049
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine
CID 102725786
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102839817
2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine
CID 61419378
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,5-dimethylphenyl)ethanamine
CID 102725788
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5-ethylfuran-2-yl)ethanamine
CID 102725743
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-pyridin-3-ylethanamine
CID 102725488

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]-2-(5-chlorothiophen-2-yl)ethanamine?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5-chlorothiophen-2-yl)ethanamine (CID 102725518) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5-chlorothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5-chlorothiophen-2-yl)ethanamine?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5-chlorothiophen-2-yl)ethanamine is NCC(c1ccc(Cl)s1)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5-chlorothiophen-2-yl)ethanamine?
The InChIKey is VTKJRXBFMJNDPG-ZNRZSNADSA-N. The full InChI is InChI=1S/C15H23ClN2S/c16-15-8-7-14(19-15)13(10-17)18-9-3-5-11-4-1-2-6-12(11)18/h7-8,11-13H,1-6,9-10,17H2/t11-,12-,13?/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5-chlorothiophen-2-yl)ethanamine?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5-chlorothiophen-2-yl)ethanamine has a molecular weight of 298.88 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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]-2-(5-chlorothiophen-2-yl)ethanamine is sourced from PubChem (CID 102725518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).