1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol

C16H24N2O2 — CID 79968888

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol
SMILESCOc1ccc(CCC(O)C2CN3CCN2CC3)cc1
InChIInChI=1S/C16H24N2O2/c1-20-14-5-2-13(3-6-14)4-7-16(19)15-12-17-8-10-18(15)11-9-17/h2-3,5-6,15-16,19H,4,7-12H2,1H3
InChIKeyNOTUCQPAYGVCBU-UHFFFAOYSA-N
MW276.38 g/mol
LogP0.99
Rot. Bonds5

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol (PubChem CID 79968888) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol
PubChem CID79968888
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol
SMILESCOc1ccc(CCC(O)C2CN3CCN2CC3)cc1
InChIInChI=1S/C16H24N2O2/c1-20-14-5-2-13(3-6-14)4-7-16(19)15-12-17-8-10-18(15)11-9-17/h2-3,5-6,15-16,19H,4,7-12H2,1H3
InChIKeyNOTUCQPAYGVCBU-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-dimethylpiperazin-2-yl)-3-(4-methoxyphenyl)propan-1-ol
CID 79659327
3-(4-methoxyphenyl)-1-(4-propan-2-ylcyclohexyl)propan-1-ol
CID 65445692
1-cyclooctyl-3-(4-methoxyphenyl)propan-1-ol
CID 80603730
1-iodo-3-(4-methoxyphenyl)propan-1-ol
CID 146274831
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine
CID 79960983
1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate
CID 91369986
1,4-bis[1-(4-methoxyphenyl)pentan-3-yl]piperazine
CID 3064083
[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-dimethoxyphenyl)methyl]hydrazine
CID 105250112
3-[2-(4-methoxyphenyl)ethyl]-4-methylpentan-2-ol
CID 79423809
1-[2-(4-methoxyphenyl)ethyl]azetidin-3-ol
CID 63282641
1-(3,4-dimethylpentyl)-4-methoxybenzene
CID 90900770
3-(4-ethoxyphenyl)-1-piperidin-4-ylpropan-1-ol
CID 112512841

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol (CID 79968888) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol is COc1ccc(CCC(O)C2CN3CCN2CC3)cc1.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol?
The InChIKey is NOTUCQPAYGVCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-20-14-5-2-13(3-6-14)4-7-16(19)15-12-17-8-10-18(15)11-9-17/h2-3,5-6,15-16,19H,4,7-12H2,1H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol has a molecular weight of 276.38 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(4-methoxyphenyl)propan-1-ol is sourced from PubChem (CID 79968888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).