2-(6,7-dichloro-1-benzofuran-3-yl)-N-ethylethanamine

C12H13Cl2NO — CID 81047833

IUPAC2-(6,7-dichloro-1-benzofuran-3-yl)-N-ethylethanamine
SMILESCCNCCC1=COC2=C1C=CC(=C2Cl)Cl
InChIInChI=1S/C12H13Cl2NO/c1-2-15-6-5-8-7-16-12-9(8)3-4-10(13)11(12)14/h3-4,7,15H,2,5-6H2,1H3
InChIKeyHARWMMMYXWVVJV-UHFFFAOYSA-N
MW258.14 g/mol
LogP3.80
Rot. Bonds4

About 2-(6,7-dichloro-1-benzofuran-3-yl)-N-ethylethanamine

2-(6,7-dichloro-1-benzofuran-3-yl)-N-ethylethanamine (PubChem CID 81047833) has the molecular formula C12H13Cl2NO and a molecular weight of 258.14 g/mol. Its IUPAC name is 2-(6,7-dichloro-1-benzofuran-3-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(6,7-dichloro-1-benzofuran-3-yl)-N-ethylethanamine
PubChem CID81047833
Molecular FormulaC12H13Cl2NO
Molecular Weight258.14 g/mol
Exact Mass257.04
IUPAC Name2-(6,7-dichloro-1-benzofuran-3-yl)-N-ethylethanamine
SMILESCCNCCC1=COC2=C1C=CC(=C2Cl)Cl
InChIInChI=1S/C12H13Cl2NO/c1-2-15-6-5-8-7-16-12-9(8)3-4-10(13)11(12)14/h3-4,7,15H,2,5-6H2,1H3
InChIKeyHARWMMMYXWVVJV-UHFFFAOYSA-N
XLogP3.80
TPSA25.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity227

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 53.80
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-(6,7-dichloro-1-benzofuran-3-yl)-N-ethylethanamine?
The IUPAC name of 2-(6,7-dichloro-1-benzofuran-3-yl)-N-ethylethanamine (CID 81047833) is 2-(6,7-dichloro-1-benzofuran-3-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(6,7-dichloro-1-benzofuran-3-yl)-N-ethylethanamine?
The canonical SMILES for 2-(6,7-dichloro-1-benzofuran-3-yl)-N-ethylethanamine is CCNCCC1=COC2=C1C=CC(=C2Cl)Cl.
What is the InChIKey of 2-(6,7-dichloro-1-benzofuran-3-yl)-N-ethylethanamine?
The InChIKey is HARWMMMYXWVVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c1-2-15-6-5-8-7-16-12-9(8)3-4-10(13)11(12)14/h3-4,7,15H,2,5-6H2,1H3.
What are the key properties of 2-(6,7-dichloro-1-benzofuran-3-yl)-N-ethylethanamine?
2-(6,7-dichloro-1-benzofuran-3-yl)-N-ethylethanamine has a molecular weight of 258.14 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dichloro-1-benzofuran-3-yl)-N-ethylethanamine is sourced from PubChem (CID 81047833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).