3-(azepan-1-yl)-2,3-dihydro-1-benzofuran-6-ol

C14H19NO2 — CID 82977876

IUPAC3-(azepan-1-yl)-2,3-dihydro-1-benzofuran-6-ol
SMILESOc1ccc2c(c1)OCC2N1CCCCCC1
InChIInChI=1S/C14H19NO2/c16-11-5-6-12-13(10-17-14(12)9-11)15-7-3-1-2-4-8-15/h5-6,9,13,16H,1-4,7-8,10H2
InChIKeyIMNJOFRHIHNMNM-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.70
Rot. Bonds1

About 3-(azepan-1-yl)-2,3-dihydro-1-benzofuran-6-ol

3-(azepan-1-yl)-2,3-dihydro-1-benzofuran-6-ol (PubChem CID 82977876) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2,3-dihydro-1-benzofuran-6-ol.

Molecular Properties

Compound Name3-(azepan-1-yl)-2,3-dihydro-1-benzofuran-6-ol
PubChem CID82977876
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-(azepan-1-yl)-2,3-dihydro-1-benzofuran-6-ol
SMILESOc1ccc2c(c1)OCC2N1CCCCCC1
InChIInChI=1S/C14H19NO2/c16-11-5-6-12-13(10-17-14(12)9-11)15-7-3-1-2-4-8-15/h5-6,9,13,16H,1-4,7-8,10H2
InChIKeyIMNJOFRHIHNMNM-UHFFFAOYSA-N
XLogP2.70
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2,3-dihydro-1-benzofuran-6-ol?
The IUPAC name of 3-(azepan-1-yl)-2,3-dihydro-1-benzofuran-6-ol (CID 82977876) is 3-(azepan-1-yl)-2,3-dihydro-1-benzofuran-6-ol.
What is the SMILES notation for 3-(azepan-1-yl)-2,3-dihydro-1-benzofuran-6-ol?
The canonical SMILES for 3-(azepan-1-yl)-2,3-dihydro-1-benzofuran-6-ol is Oc1ccc2c(c1)OCC2N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-2,3-dihydro-1-benzofuran-6-ol?
The InChIKey is IMNJOFRHIHNMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c16-11-5-6-12-13(10-17-14(12)9-11)15-7-3-1-2-4-8-15/h5-6,9,13,16H,1-4,7-8,10H2.
What are the key properties of 3-(azepan-1-yl)-2,3-dihydro-1-benzofuran-6-ol?
3-(azepan-1-yl)-2,3-dihydro-1-benzofuran-6-ol has a molecular weight of 233.31 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-2,3-dihydro-1-benzofuran-6-ol is sourced from PubChem (CID 82977876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).