1,4-diazabicyclo[2.2.2]octan-2-yl-(2,5-dimethoxyphenyl)methanol

C15H22N2O3 — CID 79970068

IUPAC1,4-diazabicyclo[2.2.2]octan-2-yl-(2,5-dimethoxyphenyl)methanol
SMILESCOc1ccc(OC)c(C(O)C2CN3CCN2CC3)c1
InChIInChI=1S/C15H22N2O3/c1-19-11-3-4-14(20-2)12(9-11)15(18)13-10-16-5-7-17(13)8-6-16/h3-4,9,13,15,18H,5-8,10H2,1-2H3
InChIKeyCJDSUZSDZRKLLQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP0.74
Rot. Bonds4

About 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,5-dimethoxyphenyl)methanol

1,4-diazabicyclo[2.2.2]octan-2-yl-(2,5-dimethoxyphenyl)methanol (PubChem CID 79970068) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,5-dimethoxyphenyl)methanol.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octan-2-yl-(2,5-dimethoxyphenyl)methanol
PubChem CID79970068
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1,4-diazabicyclo[2.2.2]octan-2-yl-(2,5-dimethoxyphenyl)methanol
SMILESCOc1ccc(OC)c(C(O)C2CN3CCN2CC3)c1
InChIInChI=1S/C15H22N2O3/c1-19-11-3-4-14(20-2)12(9-11)15(18)13-10-16-5-7-17(13)8-6-16/h3-4,9,13,15,18H,5-8,10H2,1-2H3
InChIKeyCJDSUZSDZRKLLQ-UHFFFAOYSA-N
XLogP0.74
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-dimethoxyphenyl)methyl]hydrazine
CID 105250112
1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol
CID 79968771
1,4-diazabicyclo[2.2.2]octan-2-yl-(2-fluoro-4-methoxyphenyl)methanamine
CID 103395731
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol
CID 79968888
amino-(2,5-dimethoxyphenyl)methanol
CID 116939586
(4-cyclopropyloxyphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol
CID 114519106
1-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 82093877
1-(2,5-dimethoxyphenyl)-2-piperazin-1-ylpropan-1-ol
CID 82265663
3-(azepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-ol
CID 82105585
(2S,3S)-3-(2,5-dimethoxyphenyl)butan-2-ol
CID 10420642
1-(2,5-dimethoxyphenyl)-2-(3-ethylpyrrolidin-1-yl)ethanol
CID 115688534
(2,5-dimethoxyphenyl)-(3-ethylcyclopentyl)methanol
CID 65411524

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,5-dimethoxyphenyl)methanol?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,5-dimethoxyphenyl)methanol (CID 79970068) is 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,5-dimethoxyphenyl)methanol.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,5-dimethoxyphenyl)methanol?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,5-dimethoxyphenyl)methanol is COc1ccc(OC)c(C(O)C2CN3CCN2CC3)c1.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,5-dimethoxyphenyl)methanol?
The InChIKey is CJDSUZSDZRKLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-19-11-3-4-14(20-2)12(9-11)15(18)13-10-16-5-7-17(13)8-6-16/h3-4,9,13,15,18H,5-8,10H2,1-2H3.
What are the key properties of 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,5-dimethoxyphenyl)methanol?
1,4-diazabicyclo[2.2.2]octan-2-yl-(2,5-dimethoxyphenyl)methanol has a molecular weight of 278.35 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,5-dimethoxyphenyl)methanol is sourced from PubChem (CID 79970068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).