3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol

C16H23NO — CID 117365842

IUPAC3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol
SMILESOCCCc1ccc(C2CN3CCC2CC3)cc1
InChIInChI=1S/C16H23NO/c18-11-1-2-13-3-5-14(6-4-13)16-12-17-9-7-15(16)8-10-17/h3-6,15-16,18H,1-2,7-12H2
InChIKeyZLBTVBGOTZWRSI-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.42
Rot. Bonds4

About 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol

3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol (PubChem CID 117365842) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol
PubChem CID117365842
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol
SMILESOCCCc1ccc(C2CN3CCC2CC3)cc1
InChIInChI=1S/C16H23NO/c18-11-1-2-13-3-5-14(6-4-13)16-12-17-9-7-15(16)8-10-17/h3-6,15-16,18H,1-2,7-12H2
InChIKeyZLBTVBGOTZWRSI-UHFFFAOYSA-N
XLogP2.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol?
The IUPAC name of 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol (CID 117365842) is 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol.
What is the SMILES notation for 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol?
The canonical SMILES for 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol is OCCCc1ccc(C2CN3CCC2CC3)cc1.
What is the InChIKey of 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol?
The InChIKey is ZLBTVBGOTZWRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c18-11-1-2-13-3-5-14(6-4-13)16-12-17-9-7-15(16)8-10-17/h3-6,15-16,18H,1-2,7-12H2.
What are the key properties of 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol?
3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol has a molecular weight of 245.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol is sourced from PubChem (CID 117365842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).