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

C13H16ClNO — CID 81048073

IUPAC2-(7-chloro-4-methyl-1-benzofuran-3-yl)-N-ethylethanamine
SMILESCCNCCc1coc2c(Cl)ccc(C)c12
InChIInChI=1S/C13H16ClNO/c1-3-15-7-6-10-8-16-13-11(14)5-4-9(2)12(10)13/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeyKAIFNJDPCSUFPH-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.55
Rot. Bonds4

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

2-(7-chloro-4-methyl-1-benzofuran-3-yl)-N-ethylethanamine (PubChem CID 81048073) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-(7-chloro-4-methyl-1-benzofuran-3-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(7-chloro-4-methyl-1-benzofuran-3-yl)-N-ethylethanamine
PubChem CID81048073
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name2-(7-chloro-4-methyl-1-benzofuran-3-yl)-N-ethylethanamine
SMILESCCNCCc1coc2c(Cl)ccc(C)c12
InChIInChI=1S/C13H16ClNO/c1-3-15-7-6-10-8-16-13-11(14)5-4-9(2)12(10)13/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeyKAIFNJDPCSUFPH-UHFFFAOYSA-N
XLogP3.55
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.55
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-(7-chloro-4-methyl-1-benzofuran-3-yl)-N-ethylethanamine?
The IUPAC name of 2-(7-chloro-4-methyl-1-benzofuran-3-yl)-N-ethylethanamine (CID 81048073) is 2-(7-chloro-4-methyl-1-benzofuran-3-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(7-chloro-4-methyl-1-benzofuran-3-yl)-N-ethylethanamine?
The canonical SMILES for 2-(7-chloro-4-methyl-1-benzofuran-3-yl)-N-ethylethanamine is CCNCCc1coc2c(Cl)ccc(C)c12.
What is the InChIKey of 2-(7-chloro-4-methyl-1-benzofuran-3-yl)-N-ethylethanamine?
The InChIKey is KAIFNJDPCSUFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-3-15-7-6-10-8-16-13-11(14)5-4-9(2)12(10)13/h4-5,8,15H,3,6-7H2,1-2H3.
What are the key properties of 2-(7-chloro-4-methyl-1-benzofuran-3-yl)-N-ethylethanamine?
2-(7-chloro-4-methyl-1-benzofuran-3-yl)-N-ethylethanamine has a molecular weight of 237.73 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-methyl-1-benzofuran-3-yl)-N-ethylethanamine is sourced from PubChem (CID 81048073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).