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

C17H25ClN2 — CID 102727313

IUPAC1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]-N-methylmethanamine
SMILESCNCc1c(Cl)cccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H25ClN2/c1-19-12-14-15(18)8-4-10-17(14)20-11-5-7-13-6-2-3-9-16(13)20/h4,8,10,13,16,19H,2-3,5-7,9,11-12H2,1H3/t13-,16-/m1/s1
InChIKeyFJJATRIJHVZXMB-CZUORRHYSA-N
MW292.85 g/mol
LogP4.22
Rot. Bonds3

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

1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]-N-methylmethanamine (PubChem CID 102727313) has the molecular formula C17H25ClN2 and a molecular weight of 292.85 g/mol. Its IUPAC name is 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]-N-methylmethanamine
PubChem CID102727313
Molecular FormulaC17H25ClN2
Molecular Weight292.85 g/mol
Exact Mass292.17
IUPAC Name1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]-N-methylmethanamine
SMILESCNCc1c(Cl)cccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H25ClN2/c1-19-12-14-15(18)8-4-10-17(14)20-11-5-7-13-6-2-3-9-16(13)20/h4,8,10,13,16,19H,2-3,5-7,9,11-12H2,1H3/t13-,16-/m1/s1
InChIKeyFJJATRIJHVZXMB-CZUORRHYSA-N
XLogP4.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.85
LogP ≤ 54.22
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-chlorophenyl]-N-methylmethanamine with MolForge

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Related Compounds

N-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]methyl]ethanamine
CID 102727329
[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-chlorophenyl]methanamine
CID 43628404
N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine
CID 82752937
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-chlorophenyl]ethanamine
CID 63782406
[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methanol
CID 82750860
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chlorophenyl]-N-methylmethanamine
CID 102727327
1-[2-chloro-6-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine
CID 63624469
1-[2-chloro-6-(4-cyclopropylpiperazin-1-yl)phenyl]-N-methylmethanamine
CID 61445796
1-[6-(2-cyclopentylpyrrolidin-1-yl)-2-pyridinyl]-N-methylmethanamine
CID 62294232
1-[3-chloro-2-(methylaminomethyl)phenyl]pyrrolidin-3-ol
CID 62943201
1-[2-chloro-6-(4-methoxypiperidin-1-yl)phenyl]-N-methylmethanamine
CID 43373136
(4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727517

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-chlorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]-N-methylmethanamine (CID 102727313) is 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]-N-methylmethanamine is CNCc1c(Cl)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-chlorophenyl]-N-methylmethanamine?
The InChIKey is FJJATRIJHVZXMB-CZUORRHYSA-N. The full InChI is InChI=1S/C17H25ClN2/c1-19-12-14-15(18)8-4-10-17(14)20-11-5-7-13-6-2-3-9-16(13)20/h4,8,10,13,16,19H,2-3,5-7,9,11-12H2,1H3/t13-,16-/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-chlorophenyl]-N-methylmethanamine?
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]-N-methylmethanamine has a molecular weight of 292.85 g/mol, XLogP of 4.22, 3 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-chlorophenyl]-N-methylmethanamine is sourced from PubChem (CID 102727313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).