1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol

C16H24N2O — CID 79969739

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol
SMILESCc1ccc(C)c(CC(O)C2CN3CCN2CC3)c1
InChIInChI=1S/C16H24N2O/c1-12-3-4-13(2)14(9-12)10-16(19)15-11-17-5-7-18(15)8-6-17/h3-4,9,15-16,19H,5-8,10-11H2,1-2H3
InChIKeyOHFZCRZCNDOAIG-UHFFFAOYSA-N
MW260.38 g/mol
LogP1.21
Rot. Bonds3

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol (PubChem CID 79969739) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol
PubChem CID79969739
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol
SMILESCc1ccc(C)c(CC(O)C2CN3CCN2CC3)c1
InChIInChI=1S/C16H24N2O/c1-12-3-4-13(2)14(9-12)10-16(19)15-11-17-5-7-18(15)8-6-17/h3-4,9,15-16,19H,5-8,10-11H2,1-2H3
InChIKeyOHFZCRZCNDOAIG-UHFFFAOYSA-N
XLogP1.21
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105373530
1-cyclopropyl-2-(2,5-dimethylphenyl)ethanol
CID 61481966
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,4-difluorophenyl)ethanol
CID 79968890
2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol
CID 79968652
1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol
CID 79968771
(2R)-1-(2,5-dimethylphenyl)butan-2-ol
CID 94208295
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 79974773
2-(2,5-dimethylphenyl)-1-(4-methylphenyl)ethanol
CID 61481687
2-(2,5-dimethylphenyl)-1-(1,4-dimethylpiperazin-2-yl)-N-methylethanamine
CID 79658770
1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylphenyl)methanamine
CID 79969351
2-(2,5-dimethylphenyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanol
CID 79060566
2-(2,5-dimethylphenyl)-1-naphthalen-1-ylethanol
CID 63411264

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol (CID 79969739) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol is Cc1ccc(C)c(CC(O)C2CN3CCN2CC3)c1.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol?
The InChIKey is OHFZCRZCNDOAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-12-3-4-13(2)14(9-12)10-16(19)15-11-17-5-7-18(15)8-6-17/h3-4,9,15-16,19H,5-8,10-11H2,1-2H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol has a molecular weight of 260.38 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol is sourced from PubChem (CID 79969739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).