1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)butan-2-amine

C17H28N2S — CID 82746998

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)butan-2-amine
SMILESCCC(N)C(c1ccc(C)s1)N1CCC2CCCCC21
InChIInChI=1S/C17H28N2S/c1-3-14(18)17(16-9-8-12(2)20-16)19-11-10-13-6-4-5-7-15(13)19/h8-9,13-15,17H,3-7,10-11,18H2,1-2H3
InChIKeySCBHMLZFJPWROI-UHFFFAOYSA-N
MW292.49 g/mol
LogP4.10
Rot. Bonds4

About 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)butan-2-amine

1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)butan-2-amine (PubChem CID 82746998) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)butan-2-amine
PubChem CID82746998
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)butan-2-amine
SMILESCCC(N)C(c1ccc(C)s1)N1CCC2CCCCC21
InChIInChI=1S/C17H28N2S/c1-3-14(18)17(16-9-8-12(2)20-16)19-11-10-13-6-4-5-7-15(13)19/h8-9,13-15,17H,3-7,10-11,18H2,1-2H3
InChIKeySCBHMLZFJPWROI-UHFFFAOYSA-N
XLogP4.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)butan-2-amine with MolForge

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Related Compounds

1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(5-methylthiophen-2-yl)butan-2-amine
CID 62886058
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine
CID 82747192
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3-methylthiophen-2-yl)propan-2-amine
CID 82746364
[1-[2-amino-1-(5-methylthiophen-2-yl)propyl]azepan-2-yl]methanol
CID 116634140
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(1-methylpyrazol-4-yl)butan-2-amine
CID 102725549
(3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 130978480
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine
CID 65319355
1-(2-ethylcyclohexyl)oxy-1-(5-methylthiophen-2-yl)butan-2-amine
CID 63458965
1-(5-methylthiophen-2-yl)-1-(4-propylpiperidin-1-yl)propan-2-amine
CID 62198523
3-[1-[2-amino-1-(5-methylthiophen-2-yl)propyl]pyrrolidin-2-yl]propan-1-ol
CID 55076018
1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine
CID 63232892
2-(2-cyclopentylpyrrolidin-1-yl)-2-(5-ethylthiophen-2-yl)ethanamine
CID 62346451

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)butan-2-amine?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)butan-2-amine (CID 82746998) is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)butan-2-amine.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)butan-2-amine?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)butan-2-amine is CCC(N)C(c1ccc(C)s1)N1CCC2CCCCC21.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)butan-2-amine?
The InChIKey is SCBHMLZFJPWROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-3-14(18)17(16-9-8-12(2)20-16)19-11-10-13-6-4-5-7-15(13)19/h8-9,13-15,17H,3-7,10-11,18H2,1-2H3.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)butan-2-amine?
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)butan-2-amine has a molecular weight of 292.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)butan-2-amine is sourced from PubChem (CID 82746998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).