1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol

C24H31NO — CID 3044812

IUPAC1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol
SMILESCc1ccc(C(O)(c2ccc(C)c(C)c2)C2CN3CCC2CC3)cc1C
InChIInChI=1S/C24H31NO/c1-16-5-7-21(13-18(16)3)24(26,22-8-6-17(2)19(4)14-22)23-15-25-11-9-20(23)10-12-25/h5-8,13-14,20,23,26H,9-12,15H2,1-4H3
InChIKeyAIEOARPRTKSOKM-UHFFFAOYSA-N
MW349.52 g/mol
LogP4.50
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol

1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol (PubChem CID 3044812) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol
PubChem CID3044812
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol
SMILESCc1ccc(C(O)(c2ccc(C)c(C)c2)C2CN3CCC2CC3)cc1C
InChIInChI=1S/C24H31NO/c1-16-5-7-21(13-18(16)3)24(26,22-8-6-17(2)19(4)14-22)23-15-25-11-9-20(23)10-12-25/h5-8,13-14,20,23,26H,9-12,15H2,1-4H3
InChIKeyAIEOARPRTKSOKM-UHFFFAOYSA-N
XLogP4.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)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-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol (CID 3044812) is 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol is Cc1ccc(C(O)(c2ccc(C)c(C)c2)C2CN3CCC2CC3)cc1C.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol?
The InChIKey is AIEOARPRTKSOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO/c1-16-5-7-21(13-18(16)3)24(26,22-8-6-17(2)19(4)14-22)23-15-25-11-9-20(23)10-12-25/h5-8,13-14,20,23,26H,9-12,15H2,1-4H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol?
1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol has a molecular weight of 349.52 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol is sourced from PubChem (CID 3044812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).