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

C16H26N2S — CID 82746364

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3-methylthiophen-2-yl)propan-2-amine
SMILESCc1ccsc1C(C(C)N)N1CCC2CCCCC21
InChIInChI=1S/C16H26N2S/c1-11-8-10-19-16(11)15(12(2)17)18-9-7-13-5-3-4-6-14(13)18/h8,10,12-15H,3-7,9,17H2,1-2H3
InChIKeyQCHJIBHJNQQMSF-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.71
Rot. Bonds3

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

1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3-methylthiophen-2-yl)propan-2-amine (PubChem CID 82746364) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3-methylthiophen-2-yl)propan-2-amine.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3-methylthiophen-2-yl)propan-2-amine
PubChem CID82746364
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3-methylthiophen-2-yl)propan-2-amine
SMILESCc1ccsc1C(C(C)N)N1CCC2CCCCC21
InChIInChI=1S/C16H26N2S/c1-11-8-10-19-16(11)15(12(2)17)18-9-7-13-5-3-4-6-14(13)18/h8,10,12-15H,3-7,9,17H2,1-2H3
InChIKeyQCHJIBHJNQQMSF-UHFFFAOYSA-N
XLogP3.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3-methylthiophen-2-yl)propan-2-amine?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3-methylthiophen-2-yl)propan-2-amine (CID 82746364) is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3-methylthiophen-2-yl)propan-2-amine.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3-methylthiophen-2-yl)propan-2-amine?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3-methylthiophen-2-yl)propan-2-amine is Cc1ccsc1C(C(C)N)N1CCC2CCCCC21.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3-methylthiophen-2-yl)propan-2-amine?
The InChIKey is QCHJIBHJNQQMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-11-8-10-19-16(11)15(12(2)17)18-9-7-13-5-3-4-6-14(13)18/h8,10,12-15H,3-7,9,17H2,1-2H3.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3-methylthiophen-2-yl)propan-2-amine?
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3-methylthiophen-2-yl)propan-2-amine has a molecular weight of 278.46 g/mol, XLogP of 3.71, 3 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-(3-methylthiophen-2-yl)propan-2-amine is sourced from PubChem (CID 82746364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).