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

C16H24N2O — CID 79968771

IUPAC1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol
SMILESCc1cc(C)c(C(O)C2CN3CCN2CC3)cc1C
InChIInChI=1S/C16H24N2O/c1-11-8-13(3)14(9-12(11)2)16(19)15-10-17-4-6-18(15)7-5-17/h8-9,15-16,19H,4-7,10H2,1-3H3
InChIKeyPUYWOCQIQLNCFP-UHFFFAOYSA-N
MW260.38 g/mol
LogP1.65
Rot. Bonds2

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

1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol (PubChem CID 79968771) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol
PubChem CID79968771
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol
SMILESCc1cc(C)c(C(O)C2CN3CCN2CC3)cc1C
InChIInChI=1S/C16H24N2O/c1-11-8-13(3)14(9-12(11)2)16(19)15-10-17-4-6-18(15)7-5-17/h8-9,15-16,19H,4-7,10H2,1-3H3
InChIKeyPUYWOCQIQLNCFP-UHFFFAOYSA-N
XLogP1.65
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol (CID 79968771) is 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol is Cc1cc(C)c(C(O)C2CN3CCN2CC3)cc1C.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol?
The InChIKey is PUYWOCQIQLNCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-11-8-13(3)14(9-12(11)2)16(19)15-10-17-4-6-18(15)7-5-17/h8-9,15-16,19H,4-7,10H2,1-3H3.
What are the key properties of 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol?
1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol has a molecular weight of 260.38 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol is sourced from PubChem (CID 79968771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).