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

C17H32N2S — CID 102725709

IUPAC[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4-dimethylthian-3-yl]methanamine
SMILESCC1(C)CCSCC1(CN)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H32N2S/c1-16(2)9-11-20-13-17(16,12-18)19-10-5-7-14-6-3-4-8-15(14)19/h14-15H,3-13,18H2,1-2H3/t14-,15-,17?/m1/s1
InChIKeyWUWNUTIZKBSKPC-BLBXNVQISA-N
MW296.52 g/mol
LogP3.50
Rot. Bonds2

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

[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4-dimethylthian-3-yl]methanamine (PubChem CID 102725709) has the molecular formula C17H32N2S and a molecular weight of 296.52 g/mol. Its IUPAC name is [3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4-dimethylthian-3-yl]methanamine.

Molecular Properties

Compound Name[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4-dimethylthian-3-yl]methanamine
PubChem CID102725709
Molecular FormulaC17H32N2S
Molecular Weight296.52 g/mol
Exact Mass296.23
IUPAC Name[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4-dimethylthian-3-yl]methanamine
SMILESCC1(C)CCSCC1(CN)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H32N2S/c1-16(2)9-11-20-13-17(16,12-18)19-10-5-7-14-6-3-4-8-15(14)19/h14-15H,3-13,18H2,1-2H3/t14-,15-,17?/m1/s1
InChIKeyWUWNUTIZKBSKPC-BLBXNVQISA-N
XLogP3.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-methylpiperidin-4-yl]methanamine
CID 43628102
[4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine
CID 79948822
[1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)cyclobutyl]methanamine
CID 79521878
[1-(2-cyclopentylpyrrolidin-1-yl)-4,4-dimethylcycloheptyl]methanamine
CID 65088575
[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)cyclohexyl]methanamine
CID 43409671
(4,4-dimethyl-3-morpholin-4-ylthian-3-yl)methanamine
CID 79948892
[4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine
CID 79948632
2-[4-[3-(aminomethyl)-4,4-dimethylthian-3-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 79952654
[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-methylthiolan-3-yl]methanamine
CID 79950832
[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2,2-dimethylcyclopentyl]methanamine
CID 79856782
[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-ethylpiperidin-4-yl]methanamine
CID 102725752
[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,3-dimethylcyclohexyl]methanamine
CID 64762335

Frequently Asked Questions

What is the IUPAC name of [3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4-dimethylthian-3-yl]methanamine?
The IUPAC name of [3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4-dimethylthian-3-yl]methanamine (CID 102725709) is [3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4-dimethylthian-3-yl]methanamine.
What is the SMILES notation for [3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4-dimethylthian-3-yl]methanamine?
The canonical SMILES for [3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4-dimethylthian-3-yl]methanamine is CC1(C)CCSCC1(CN)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of [3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4-dimethylthian-3-yl]methanamine?
The InChIKey is WUWNUTIZKBSKPC-BLBXNVQISA-N. The full InChI is InChI=1S/C17H32N2S/c1-16(2)9-11-20-13-17(16,12-18)19-10-5-7-14-6-3-4-8-15(14)19/h14-15H,3-13,18H2,1-2H3/t14-,15-,17?/m1/s1.
What are the key properties of [3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4-dimethylthian-3-yl]methanamine?
[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4-dimethylthian-3-yl]methanamine has a molecular weight of 296.52 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4-dimethylthian-3-yl]methanamine is sourced from PubChem (CID 102725709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).