2-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane

C15H21NO — CID 3262926

IUPAC2-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane
SMILESCOc1ccc(CC2CC3CCN2CC3)cc1
InChIInChI=1S/C15H21NO/c1-17-15-4-2-12(3-5-15)10-14-11-13-6-8-16(14)9-7-13/h2-5,13-14H,6-11H2,1H3
InChIKeyDDJNBDMDELMOTG-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.72
Rot. Bonds3

About 2-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane

2-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane (PubChem CID 3262926) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane
PubChem CID3262926
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane
SMILESCOc1ccc(CC2CC3CCN2CC3)cc1
InChIInChI=1S/C15H21NO/c1-17-15-4-2-12(3-5-15)10-14-11-13-6-8-16(14)9-7-13/h2-5,13-14H,6-11H2,1H3
InChIKeyDDJNBDMDELMOTG-UHFFFAOYSA-N
XLogP2.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane (CID 3262926) is 2-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane is COc1ccc(CC2CC3CCN2CC3)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is DDJNBDMDELMOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-17-15-4-2-12(3-5-15)10-14-11-13-6-8-16(14)9-7-13/h2-5,13-14H,6-11H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane?
2-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 231.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 3262926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).