3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane

C14H19NO — CID 19802591

IUPAC3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane
SMILESCOc1cccc(C2CN3CCC2CC3)c1
InChIInChI=1S/C14H19NO/c1-16-13-4-2-3-12(9-13)14-10-15-7-5-11(14)6-8-15/h2-4,9,11,14H,5-8,10H2,1H3
InChIKeyIYAGWCWGPKWGPV-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.50
Rot. Bonds2

About 3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane

3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane (PubChem CID 19802591) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane
PubChem CID19802591
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane
SMILESCOc1cccc(C2CN3CCC2CC3)c1
InChIInChI=1S/C14H19NO/c1-16-13-4-2-3-12(9-13)14-10-15-7-5-11(14)6-8-15/h2-4,9,11,14H,5-8,10H2,1H3
InChIKeyIYAGWCWGPKWGPV-UHFFFAOYSA-N
XLogP2.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
CID 133119550
3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxy-2-methyl-1H-indole
CID 15157668
4-(3-methoxyphenyl)-1-propan-2-ylpiperidin-3-amine
CID 83546674
(3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154523461
(2R,3S,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56887688
(2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56888490
4-(3-methoxyphenyl)-1-methylpiperidine
CID 3030189
3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19802571
5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol
CID 56893865
1-cyclopropyl-3-methoxybenzene;methane
CID 169265234
2-(3-methoxyphenyl)-1,3-dimethylimidazolidine
CID 14361742
N-[1-(3-methoxyphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195069

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane (CID 19802591) is 3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane is COc1cccc(C2CN3CCC2CC3)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane?
The InChIKey is IYAGWCWGPKWGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-16-13-4-2-3-12(9-13)14-10-15-7-5-11(14)6-8-15/h2-4,9,11,14H,5-8,10H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane?
3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane has a molecular weight of 217.31 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19802591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).