2-(7-bromo-5-chloro-1-benzofuran-3-yl)-N-ethylethanamine

C12H13BrClNO — CID 81049412

IUPAC2-(7-bromo-5-chloro-1-benzofuran-3-yl)-N-ethylethanamine
SMILESCCNCCc1coc2c(Br)cc(Cl)cc12
InChIInChI=1S/C12H13BrClNO/c1-2-15-4-3-8-7-16-12-10(8)5-9(14)6-11(12)13/h5-7,15H,2-4H2,1H3
InChIKeyHICDUZRRISEXLV-UHFFFAOYSA-N
MW302.60 g/mol
LogP4.00
Rot. Bonds4

About 2-(7-bromo-5-chloro-1-benzofuran-3-yl)-N-ethylethanamine

2-(7-bromo-5-chloro-1-benzofuran-3-yl)-N-ethylethanamine (PubChem CID 81049412) has the molecular formula C12H13BrClNO and a molecular weight of 302.60 g/mol. Its IUPAC name is 2-(7-bromo-5-chloro-1-benzofuran-3-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(7-bromo-5-chloro-1-benzofuran-3-yl)-N-ethylethanamine
PubChem CID81049412
Molecular FormulaC12H13BrClNO
Molecular Weight302.60 g/mol
Exact Mass300.99
IUPAC Name2-(7-bromo-5-chloro-1-benzofuran-3-yl)-N-ethylethanamine
SMILESCCNCCc1coc2c(Br)cc(Cl)cc12
InChIInChI=1S/C12H13BrClNO/c1-2-15-4-3-8-7-16-12-10(8)5-9(14)6-11(12)13/h5-7,15H,2-4H2,1H3
InChIKeyHICDUZRRISEXLV-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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Related Compounds

2-(4-bromo-7-chloro-1-benzofuran-3-yl)-N-ethylethanamine
CID 81049786
2-(4,6-dichloro-1-benzofuran-3-yl)-N-ethylethanamine
CID 81048471
N-[2-(5-chloro-7-methyl-1-benzofuran-3-yl)ethyl]cyclopropanamine
CID 81049360
2-(7-chloro-4-methyl-1-benzofuran-3-yl)-N-ethylethanamine
CID 81048073
CID 156725385
CID 156725385
N-ethyl-2-(5-propyl-1-benzofuran-3-yl)ethanamine
CID 81048090
7-bromo-5-fluoro-3-pentyl-1-benzofuran
CID 22144746
2-(5-chloro-7-methyl-1H-indol-3-yl)-N-ethylethanamine
CID 18702284
N-[(2-bromo-4-chlorophenyl)methyl]ethanamine
CID 81497013
2-(5-chloro-2-fluorophenyl)-N-ethylethanamine
CID 82491545
N-ethyl-2-(4-fluoro-7-methyl-1-benzofuran-3-yl)ethanamine
CID 102990765
N-[(5-chloro-7-fluoro-1-benzofuran-3-yl)methyl]-2-methylpropan-2-amine
CID 114267971

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-5-chloro-1-benzofuran-3-yl)-N-ethylethanamine?
The IUPAC name of 2-(7-bromo-5-chloro-1-benzofuran-3-yl)-N-ethylethanamine (CID 81049412) is 2-(7-bromo-5-chloro-1-benzofuran-3-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(7-bromo-5-chloro-1-benzofuran-3-yl)-N-ethylethanamine?
The canonical SMILES for 2-(7-bromo-5-chloro-1-benzofuran-3-yl)-N-ethylethanamine is CCNCCc1coc2c(Br)cc(Cl)cc12.
What is the InChIKey of 2-(7-bromo-5-chloro-1-benzofuran-3-yl)-N-ethylethanamine?
The InChIKey is HICDUZRRISEXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO/c1-2-15-4-3-8-7-16-12-10(8)5-9(14)6-11(12)13/h5-7,15H,2-4H2,1H3.
What are the key properties of 2-(7-bromo-5-chloro-1-benzofuran-3-yl)-N-ethylethanamine?
2-(7-bromo-5-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-(7-bromo-5-chloro-1-benzofuran-3-yl)-N-ethylethanamine is sourced from PubChem (CID 81049412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).