2-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-2-ol

C16H23NO2 — CID 118050018

IUPAC2-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-2-ol
SMILESOC1(CCCOc2ccccc2)CC2CCN1CC2
InChIInChI=1S/C16H23NO2/c18-16(13-14-7-10-17(16)11-8-14)9-4-12-19-15-5-2-1-3-6-15/h1-3,5-6,14,18H,4,7-13H2
InChIKeyLQRRZKCMGKLTOI-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.65
Rot. Bonds5

About 2-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-2-ol

2-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-2-ol (PubChem CID 118050018) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-2-ol.

Molecular Properties

Compound Name2-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-2-ol
PubChem CID118050018
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name2-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-2-ol
SMILESOC1(CCCOc2ccccc2)CC2CCN1CC2
InChIInChI=1S/C16H23NO2/c18-16(13-14-7-10-17(16)11-8-14)9-4-12-19-15-5-2-1-3-6-15/h1-3,5-6,14,18H,4,7-13H2
InChIKeyLQRRZKCMGKLTOI-UHFFFAOYSA-N
XLogP2.65
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-2-ol?
The IUPAC name of 2-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-2-ol (CID 118050018) is 2-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-2-ol.
What is the SMILES notation for 2-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-2-ol?
The canonical SMILES for 2-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-2-ol is OC1(CCCOc2ccccc2)CC2CCN1CC2.
What is the InChIKey of 2-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-2-ol?
The InChIKey is LQRRZKCMGKLTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c18-16(13-14-7-10-17(16)11-8-14)9-4-12-19-15-5-2-1-3-6-15/h1-3,5-6,14,18H,4,7-13H2.
What are the key properties of 2-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-2-ol?
2-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-2-ol has a molecular weight of 261.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-2-ol is sourced from PubChem (CID 118050018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).