2-ethyl-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine

C15H19NO — CID 170406166

IUPAC2-ethyl-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine
SMILESCCC1Cc2c(oc3ccccc23)CCN1C
InChIInChI=1S/C15H19NO/c1-3-11-10-13-12-6-4-5-7-14(12)17-15(13)8-9-16(11)2/h4-7,11H,3,8-10H2,1-2H3
InChIKeyQDBSHWJYRSBZKI-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.24
Rot. Bonds1

About 2-ethyl-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine

2-ethyl-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine (PubChem CID 170406166) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-ethyl-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine.

Molecular Properties

Compound Name2-ethyl-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine
PubChem CID170406166
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name2-ethyl-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine
SMILESCCC1Cc2c(oc3ccccc23)CCN1C
InChIInChI=1S/C15H19NO/c1-3-11-10-13-12-6-4-5-7-14(12)17-15(13)8-9-16(11)2/h4-7,11H,3,8-10H2,1-2H3
InChIKeyQDBSHWJYRSBZKI-UHFFFAOYSA-N
XLogP3.24
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine?
The IUPAC name of 2-ethyl-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine (CID 170406166) is 2-ethyl-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine.
What is the SMILES notation for 2-ethyl-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine?
The canonical SMILES for 2-ethyl-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine is CCC1Cc2c(oc3ccccc23)CCN1C.
What is the InChIKey of 2-ethyl-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine?
The InChIKey is QDBSHWJYRSBZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-3-11-10-13-12-6-4-5-7-14(12)17-15(13)8-9-16(11)2/h4-7,11H,3,8-10H2,1-2H3.
What are the key properties of 2-ethyl-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine?
2-ethyl-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine has a molecular weight of 229.32 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine is sourced from PubChem (CID 170406166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).