2-[1-[2-(5-bromo-4-methylthiophen-2-yl)ethyl]cyclopentyl]-N-ethylethanamine

C16H26BrNS — CID 79991176

IUPAC2-[1-[2-(5-bromo-4-methylthiophen-2-yl)ethyl]cyclopentyl]-N-ethylethanamine
SMILESCCNCCC1(CCc2cc(C)c(Br)s2)CCCC1
InChIInChI=1S/C16H26BrNS/c1-3-18-11-10-16(7-4-5-8-16)9-6-14-12-13(2)15(17)19-14/h12,18H,3-11H2,1-2H3
InChIKeyPACFUQYBBRQBRX-UHFFFAOYSA-N
MW344.36 g/mol
LogP5.31
Rot. Bonds7

About 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)ethyl]cyclopentyl]-N-ethylethanamine

2-[1-[2-(5-bromo-4-methylthiophen-2-yl)ethyl]cyclopentyl]-N-ethylethanamine (PubChem CID 79991176) has the molecular formula C16H26BrNS and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)ethyl]cyclopentyl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[1-[2-(5-bromo-4-methylthiophen-2-yl)ethyl]cyclopentyl]-N-ethylethanamine
PubChem CID79991176
Molecular FormulaC16H26BrNS
Molecular Weight344.36 g/mol
Exact Mass343.10
IUPAC Name2-[1-[2-(5-bromo-4-methylthiophen-2-yl)ethyl]cyclopentyl]-N-ethylethanamine
SMILESCCNCCC1(CCc2cc(C)c(Br)s2)CCCC1
InChIInChI=1S/C16H26BrNS/c1-3-18-11-10-16(7-4-5-8-16)9-6-14-12-13(2)15(17)19-14/h12,18H,3-11H2,1-2H3
InChIKeyPACFUQYBBRQBRX-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.36
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[1-[2-(5-bromo-4-methylthiophen-2-yl)ethyl]cyclopentyl]-N-ethylethanamine?
The IUPAC name of 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)ethyl]cyclopentyl]-N-ethylethanamine (CID 79991176) is 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)ethyl]cyclopentyl]-N-ethylethanamine.
What is the SMILES notation for 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)ethyl]cyclopentyl]-N-ethylethanamine?
The canonical SMILES for 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)ethyl]cyclopentyl]-N-ethylethanamine is CCNCCC1(CCc2cc(C)c(Br)s2)CCCC1.
What is the InChIKey of 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)ethyl]cyclopentyl]-N-ethylethanamine?
The InChIKey is PACFUQYBBRQBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNS/c1-3-18-11-10-16(7-4-5-8-16)9-6-14-12-13(2)15(17)19-14/h12,18H,3-11H2,1-2H3.
What are the key properties of 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)ethyl]cyclopentyl]-N-ethylethanamine?
2-[1-[2-(5-bromo-4-methylthiophen-2-yl)ethyl]cyclopentyl]-N-ethylethanamine has a molecular weight of 344.36 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)ethyl]cyclopentyl]-N-ethylethanamine is sourced from PubChem (CID 79991176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).