2-(1-benzofuran-2-yl)-2-ethylazepane

C16H21NO — CID 114729734

IUPAC2-(1-benzofuran-2-yl)-2-ethylazepane
SMILESCCC1(c2cc3ccccc3o2)CCCCCN1
InChIInChI=1S/C16H21NO/c1-2-16(10-6-3-7-11-17-16)15-12-13-8-4-5-9-14(13)18-15/h4-5,8-9,12,17H,2-3,6-7,10-11H2,1H3
InChIKeyFQUVAHQUNGLMRI-UHFFFAOYSA-N
MW243.35 g/mol
LogP4.20
Rot. Bonds2

About 2-(1-benzofuran-2-yl)-2-ethylazepane

2-(1-benzofuran-2-yl)-2-ethylazepane (PubChem CID 114729734) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-2-ethylazepane.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-2-ethylazepane
PubChem CID114729734
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name2-(1-benzofuran-2-yl)-2-ethylazepane
SMILESCCC1(c2cc3ccccc3o2)CCCCCN1
InChIInChI=1S/C16H21NO/c1-2-16(10-6-3-7-11-17-16)15-12-13-8-4-5-9-14(13)18-15/h4-5,8-9,12,17H,2-3,6-7,10-11H2,1H3
InChIKeyFQUVAHQUNGLMRI-UHFFFAOYSA-N
XLogP4.20
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-2-ethylazepane?
The IUPAC name of 2-(1-benzofuran-2-yl)-2-ethylazepane (CID 114729734) is 2-(1-benzofuran-2-yl)-2-ethylazepane.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-2-ethylazepane?
The canonical SMILES for 2-(1-benzofuran-2-yl)-2-ethylazepane is CCC1(c2cc3ccccc3o2)CCCCCN1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-2-ethylazepane?
The InChIKey is FQUVAHQUNGLMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-2-16(10-6-3-7-11-17-16)15-12-13-8-4-5-9-14(13)18-15/h4-5,8-9,12,17H,2-3,6-7,10-11H2,1H3.
What are the key properties of 2-(1-benzofuran-2-yl)-2-ethylazepane?
2-(1-benzofuran-2-yl)-2-ethylazepane has a molecular weight of 243.35 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-2-ethylazepane is sourced from PubChem (CID 114729734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).