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

C16H24N2O2 — CID 79969175

IUPAC1,4-diazabicyclo[2.2.2]octan-2-yl-(4-propoxyphenyl)methanol
SMILESCCCOc1ccc(C(O)C2CN3CCN2CC3)cc1
InChIInChI=1S/C16H24N2O2/c1-2-11-20-14-5-3-13(4-6-14)16(19)15-12-17-7-9-18(15)10-8-17/h3-6,15-16,19H,2,7-12H2,1H3
InChIKeyNGDQYHDERZQTAK-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.51
Rot. Bonds5

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

1,4-diazabicyclo[2.2.2]octan-2-yl-(4-propoxyphenyl)methanol (PubChem CID 79969175) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octan-2-yl-(4-propoxyphenyl)methanol.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octan-2-yl-(4-propoxyphenyl)methanol
PubChem CID79969175
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1,4-diazabicyclo[2.2.2]octan-2-yl-(4-propoxyphenyl)methanol
SMILESCCCOc1ccc(C(O)C2CN3CCN2CC3)cc1
InChIInChI=1S/C16H24N2O2/c1-2-11-20-14-5-3-13(4-6-14)16(19)15-12-17-7-9-18(15)10-8-17/h3-6,15-16,19H,2,7-12H2,1H3
InChIKeyNGDQYHDERZQTAK-UHFFFAOYSA-N
XLogP1.51
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyclopropyloxyphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol
CID 114519106
(3,5-dimethylcyclohexyl)-(4-propoxyphenyl)methanol
CID 64728664
3-cyclopropyl-1-(4-propoxyphenyl)propan-1-ol
CID 106590416
1,4-diazabicyclo[2.2.2]octan-2-yl(thiophen-3-yl)methanol
CID 79969742
(4-cyclopropylphenyl)-(4-propoxyphenyl)methanol
CID 79970800
2-methyl-1-(4-propoxyphenyl)-2-pyrrolidin-1-ylpropan-1-ol
CID 79056953
2-chloro-1-(4-propoxyphenyl)ethanol
CID 83001734
3-methyl-1-(4-propoxyphenyl)butane-1,2-diol
CID 103456682
1,4-diazabicyclo[2.2.2]octan-2-yl(quinolin-7-yl)methanol
CID 81210048
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol
CID 79968888
2-piperidin-1-yl-2-(4-propoxyphenyl)acetic acid
CID 62496811
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-(4-propoxyphenyl)methanol?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-(4-propoxyphenyl)methanol (CID 79969175) is 1,4-diazabicyclo[2.2.2]octan-2-yl-(4-propoxyphenyl)methanol.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octan-2-yl-(4-propoxyphenyl)methanol?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octan-2-yl-(4-propoxyphenyl)methanol is CCCOc1ccc(C(O)C2CN3CCN2CC3)cc1.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octan-2-yl-(4-propoxyphenyl)methanol?
The InChIKey is NGDQYHDERZQTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-11-20-14-5-3-13(4-6-14)16(19)15-12-17-7-9-18(15)10-8-17/h3-6,15-16,19H,2,7-12H2,1H3.
What are the key properties of 1,4-diazabicyclo[2.2.2]octan-2-yl-(4-propoxyphenyl)methanol?
1,4-diazabicyclo[2.2.2]octan-2-yl-(4-propoxyphenyl)methanol has a molecular weight of 276.38 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octan-2-yl-(4-propoxyphenyl)methanol is sourced from PubChem (CID 79969175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).