3-(1-benzofuran-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol

C16H19NO2 — CID 171960029

IUPAC3-(1-benzofuran-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol
SMILESOC1(c2ccc3occc3c2)CC2CCCC(C1)N2
InChIInChI=1S/C16H19NO2/c18-16(9-13-2-1-3-14(10-16)17-13)12-4-5-15-11(8-12)6-7-19-15/h4-8,13-14,17-18H,1-3,9-10H2
InChIKeyBNSOKKONRLYYMC-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.92
Rot. Bonds1

About 3-(1-benzofuran-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol

3-(1-benzofuran-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol (PubChem CID 171960029) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-(1-benzofuran-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(1-benzofuran-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol
PubChem CID171960029
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-(1-benzofuran-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol
SMILESOC1(c2ccc3occc3c2)CC2CCCC(C1)N2
InChIInChI=1S/C16H19NO2/c18-16(9-13-2-1-3-14(10-16)17-13)12-4-5-15-11(8-12)6-7-19-15/h4-8,13-14,17-18H,1-3,9-10H2
InChIKeyBNSOKKONRLYYMC-UHFFFAOYSA-N
XLogP2.92
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-Ethyl-alpha-methyl-5-benzofuranethanamine
CID 102336590
Ethanol, 1-(dibenzofuran-2'-yl)-2-piperidino-, hydrochloride
CID 73471
1-Dibenzofuran-2-yl-2-piperidin-1-ylethanol
CID 73472
2-Dibenzofuranmethanol, alpha-((diethylamino)methyl)-, hydrochloride
CID 45948
3-(1-Benzofuran-5-ylmethoxy)-4-(4-fluorophenyl)piperidine
CID 22127000
[4-(5-Fluoro-1-benzofuran-7-yl)piperidin-3-yl]methanol
CID 22495771
(1S)-1-(2-fluoro-1-benzofuran-7-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 67189620
(1S)-1-(2-fluoro-1-benzofuran-7-yl)-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67189622
(1S)-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 67190213
(1S)-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67190215
(1S)-1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxypentan-1-ol
CID 68703746
(1S)-1-(1-benzofuran-7-yl)-1-[(3R)-1-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol
CID 68705188

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(1-benzofuran-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol (CID 171960029) is 3-(1-benzofuran-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(1-benzofuran-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(1-benzofuran-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol is OC1(c2ccc3occc3c2)CC2CCCC(C1)N2.
What is the InChIKey of 3-(1-benzofuran-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol?
The InChIKey is BNSOKKONRLYYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c18-16(9-13-2-1-3-14(10-16)17-13)12-4-5-15-11(8-12)6-7-19-15/h4-8,13-14,17-18H,1-3,9-10H2.
What are the key properties of 3-(1-benzofuran-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol?
3-(1-benzofuran-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol has a molecular weight of 257.33 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171960029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).