2-(4-bromo-7-chloro-1-benzofuran-3-yl)-N-ethylethanamine

C12H13BrClNO — CID 81049786

IUPAC2-(4-bromo-7-chloro-1-benzofuran-3-yl)-N-ethylethanamine
SMILESCCNCCc1coc2c(Cl)ccc(Br)c12
InChIInChI=1S/C12H13BrClNO/c1-2-15-6-5-8-7-16-12-10(14)4-3-9(13)11(8)12/h3-4,7,15H,2,5-6H2,1H3
InChIKeyNFESXGYXBOVKNZ-UHFFFAOYSA-N
MW302.60 g/mol
LogP4.00
Rot. Bonds4

About 2-(4-bromo-7-chloro-1-benzofuran-3-yl)-N-ethylethanamine

2-(4-bromo-7-chloro-1-benzofuran-3-yl)-N-ethylethanamine (PubChem CID 81049786) has the molecular formula C12H13BrClNO and a molecular weight of 302.60 g/mol. Its IUPAC name is 2-(4-bromo-7-chloro-1-benzofuran-3-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(4-bromo-7-chloro-1-benzofuran-3-yl)-N-ethylethanamine
PubChem CID81049786
Molecular FormulaC12H13BrClNO
Molecular Weight302.60 g/mol
Exact Mass300.99
IUPAC Name2-(4-bromo-7-chloro-1-benzofuran-3-yl)-N-ethylethanamine
SMILESCCNCCc1coc2c(Cl)ccc(Br)c12
InChIInChI=1S/C12H13BrClNO/c1-2-15-6-5-8-7-16-12-10(14)4-3-9(13)11(8)12/h3-4,7,15H,2,5-6H2,1H3
InChIKeyNFESXGYXBOVKNZ-UHFFFAOYSA-N
XLogP4.00
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.60
LogP ≤ 54.00
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-(4-bromo-7-chloro-1-benzofuran-3-yl)-N-ethylethanamine?
The IUPAC name of 2-(4-bromo-7-chloro-1-benzofuran-3-yl)-N-ethylethanamine (CID 81049786) is 2-(4-bromo-7-chloro-1-benzofuran-3-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(4-bromo-7-chloro-1-benzofuran-3-yl)-N-ethylethanamine?
The canonical SMILES for 2-(4-bromo-7-chloro-1-benzofuran-3-yl)-N-ethylethanamine is CCNCCc1coc2c(Cl)ccc(Br)c12.
What is the InChIKey of 2-(4-bromo-7-chloro-1-benzofuran-3-yl)-N-ethylethanamine?
The InChIKey is NFESXGYXBOVKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO/c1-2-15-6-5-8-7-16-12-10(14)4-3-9(13)11(8)12/h3-4,7,15H,2,5-6H2,1H3.
What are the key properties of 2-(4-bromo-7-chloro-1-benzofuran-3-yl)-N-ethylethanamine?
2-(4-bromo-7-chloro-1-benzofuran-3-yl)-N-ethylethanamine has a molecular weight of 302.60 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-7-chloro-1-benzofuran-3-yl)-N-ethylethanamine is sourced from PubChem (CID 81049786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).