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

C15H24N2S — CID 113336269

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccsc1CNCCN1CC2CCCC2C1
InChIInChI=1S/C15H24N2S/c1-12-5-8-18-15(12)9-16-6-7-17-10-13-3-2-4-14(13)11-17/h5,8,13-14,16H,2-4,6-7,9-11H2,1H3
InChIKeyNHUBTDSSSIUSPR-UHFFFAOYSA-N
MW264.44 g/mol
LogP2.88
Rot. Bonds5

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

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 113336269) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
PubChem CID113336269
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccsc1CNCCN1CC2CCCC2C1
InChIInChI=1S/C15H24N2S/c1-12-5-8-18-15(12)9-16-6-7-17-10-13-3-2-4-14(13)11-17/h5,8,13-14,16H,2-4,6-7,9-11H2,1H3
InChIKeyNHUBTDSSSIUSPR-UHFFFAOYSA-N
XLogP2.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine (CID 113336269) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine is Cc1ccsc1CNCCN1CC2CCCC2C1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is NHUBTDSSSIUSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-12-5-8-18-15(12)9-16-6-7-17-10-13-3-2-4-14(13)11-17/h5,8,13-14,16H,2-4,6-7,9-11H2,1H3.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 264.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 113336269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).