2-(7-chloro-5-methyl-1-benzofuran-3-yl)-N-methylethanamine

C12H14ClNO — CID 81049955

IUPAC2-(7-chloro-5-methyl-1-benzofuran-3-yl)-N-methylethanamine
SMILESCNCCc1coc2c(Cl)cc(C)cc12
InChIInChI=1S/C12H14ClNO/c1-8-5-10-9(3-4-14-2)7-15-12(10)11(13)6-8/h5-7,14H,3-4H2,1-2H3
InChIKeyGBPPGYWLWMFRDE-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.16
Rot. Bonds3

About 2-(7-chloro-5-methyl-1-benzofuran-3-yl)-N-methylethanamine

2-(7-chloro-5-methyl-1-benzofuran-3-yl)-N-methylethanamine (PubChem CID 81049955) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 2-(7-chloro-5-methyl-1-benzofuran-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(7-chloro-5-methyl-1-benzofuran-3-yl)-N-methylethanamine
PubChem CID81049955
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name2-(7-chloro-5-methyl-1-benzofuran-3-yl)-N-methylethanamine
SMILESCNCCc1coc2c(Cl)cc(C)cc12
InChIInChI=1S/C12H14ClNO/c1-8-5-10-9(3-4-14-2)7-15-12(10)11(13)6-8/h5-7,14H,3-4H2,1-2H3
InChIKeyGBPPGYWLWMFRDE-UHFFFAOYSA-N
XLogP3.16
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-5-methyl-1-benzofuran-3-yl)-N-methylethanamine?
The IUPAC name of 2-(7-chloro-5-methyl-1-benzofuran-3-yl)-N-methylethanamine (CID 81049955) is 2-(7-chloro-5-methyl-1-benzofuran-3-yl)-N-methylethanamine.
What is the SMILES notation for 2-(7-chloro-5-methyl-1-benzofuran-3-yl)-N-methylethanamine?
The canonical SMILES for 2-(7-chloro-5-methyl-1-benzofuran-3-yl)-N-methylethanamine is CNCCc1coc2c(Cl)cc(C)cc12.
What is the InChIKey of 2-(7-chloro-5-methyl-1-benzofuran-3-yl)-N-methylethanamine?
The InChIKey is GBPPGYWLWMFRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-8-5-10-9(3-4-14-2)7-15-12(10)11(13)6-8/h5-7,14H,3-4H2,1-2H3.
What are the key properties of 2-(7-chloro-5-methyl-1-benzofuran-3-yl)-N-methylethanamine?
2-(7-chloro-5-methyl-1-benzofuran-3-yl)-N-methylethanamine has a molecular weight of 223.70 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-5-methyl-1-benzofuran-3-yl)-N-methylethanamine is sourced from PubChem (CID 81049955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).