N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfanylethanamine

C13H26N2S — CID 112660736

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfanylethanamine
SMILESCSCCN(C)CC1CC2CCCCC2N1
InChIInChI=1S/C13H26N2S/c1-15(7-8-16-2)10-12-9-11-5-3-4-6-13(11)14-12/h11-14H,3-10H2,1-2H3
InChIKeyFLFASLDJQUTVQT-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.20
Rot. Bonds5

About N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfanylethanamine

N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfanylethanamine (PubChem CID 112660736) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfanylethanamine
PubChem CID112660736
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfanylethanamine
SMILESCSCCN(C)CC1CC2CCCCC2N1
InChIInChI=1S/C13H26N2S/c1-15(7-8-16-2)10-12-9-11-5-3-4-6-13(11)14-12/h11-14H,3-10H2,1-2H3
InChIKeyFLFASLDJQUTVQT-UHFFFAOYSA-N
XLogP2.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfonylethanamine
CID 79863863
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N,2-dimethylpropan-1-amine
CID 43272229
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-phenylethanamine
CID 65487131
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine
CID 61413648
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-ethylpropan-1-amine
CID 43268882
N-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-ylmethyl)-1-cyclohexyl-N-methylmethanamine
CID 66470216
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-ethylcyclopropanamine
CID 43264303
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methylpentan-2-amine
CID 43572228
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-N,N-dimethylmethanamine
CID 66469009
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-2-ethoxy-N-(2-ethoxyethyl)ethanamine
CID 82960788
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-2-ethoxy-N-ethylethanamine
CID 55227896
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-(oxolan-2-ylmethyl)ethanamine
CID 61435668

Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfanylethanamine?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfanylethanamine (CID 112660736) is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfanylethanamine.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfanylethanamine?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfanylethanamine is CSCCN(C)CC1CC2CCCCC2N1.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfanylethanamine?
The InChIKey is FLFASLDJQUTVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-15(7-8-16-2)10-12-9-11-5-3-4-6-13(11)14-12/h11-14H,3-10H2,1-2H3.
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfanylethanamine?
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfanylethanamine has a molecular weight of 242.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-methylsulfanylethanamine is sourced from PubChem (CID 112660736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).