3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane

C18H27NO — CID 57018133

IUPAC3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane
SMILESCC(C)(C)c1ccc(OCC2CN3CCC2CC3)cc1
InChIInChI=1S/C18H27NO/c1-18(2,3)16-4-6-17(7-5-16)20-13-15-12-19-10-8-14(15)9-11-19/h4-7,14-15H,8-13H2,1-3H3
InChIKeyZDCWXEKTUIYDAL-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.70
Rot. Bonds3

About 3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane

3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane (PubChem CID 57018133) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane
PubChem CID57018133
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane
SMILESCC(C)(C)c1ccc(OCC2CN3CCC2CC3)cc1
InChIInChI=1S/C18H27NO/c1-18(2,3)16-4-6-17(7-5-16)20-13-15-12-19-10-8-14(15)9-11-19/h4-7,14-15H,8-13H2,1-3H3
InChIKeyZDCWXEKTUIYDAL-UHFFFAOYSA-N
XLogP3.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane (CID 57018133) is 3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane is CC(C)(C)c1ccc(OCC2CN3CCC2CC3)cc1.
What is the InChIKey of 3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is ZDCWXEKTUIYDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-18(2,3)16-4-6-17(7-5-16)20-13-15-12-19-10-8-14(15)9-11-19/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of 3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane?
3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 273.42 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 57018133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).