1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-methylthiophen-2-yl)butan-2-amine

C16H26N2S — CID 115558987

IUPAC1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-methylthiophen-2-yl)butan-2-amine
SMILESCCC(N)C(c1sccc1C)N1CC2CCCC2C1
InChIInChI=1S/C16H26N2S/c1-3-14(17)15(16-11(2)7-8-19-16)18-9-12-5-4-6-13(12)10-18/h7-8,12-15H,3-6,9-10,17H2,1-2H3
InChIKeyULHLMXKKUMTJLD-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.57
Rot. Bonds4

About 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-methylthiophen-2-yl)butan-2-amine

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-methylthiophen-2-yl)butan-2-amine (PubChem CID 115558987) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-methylthiophen-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-methylthiophen-2-yl)butan-2-amine
PubChem CID115558987
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-methylthiophen-2-yl)butan-2-amine
SMILESCCC(N)C(c1sccc1C)N1CC2CCCC2C1
InChIInChI=1S/C16H26N2S/c1-3-14(17)15(16-11(2)7-8-19-16)18-9-12-5-4-6-13(12)10-18/h7-8,12-15H,3-6,9-10,17H2,1-2H3
InChIKeyULHLMXKKUMTJLD-UHFFFAOYSA-N
XLogP3.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-methylthiophen-2-yl)butan-2-amine?
The IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-methylthiophen-2-yl)butan-2-amine (CID 115558987) is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-methylthiophen-2-yl)butan-2-amine.
What is the SMILES notation for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-methylthiophen-2-yl)butan-2-amine?
The canonical SMILES for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-methylthiophen-2-yl)butan-2-amine is CCC(N)C(c1sccc1C)N1CC2CCCC2C1.
What is the InChIKey of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-methylthiophen-2-yl)butan-2-amine?
The InChIKey is ULHLMXKKUMTJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-3-14(17)15(16-11(2)7-8-19-16)18-9-12-5-4-6-13(12)10-18/h7-8,12-15H,3-6,9-10,17H2,1-2H3.
What are the key properties of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-methylthiophen-2-yl)butan-2-amine?
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-methylthiophen-2-yl)butan-2-amine has a molecular weight of 278.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-methylthiophen-2-yl)butan-2-amine is sourced from PubChem (CID 115558987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).