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

C24H32ClNO — CID 21422218

IUPAC1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol;hydrochloride
SMILESCc1ccc(C(O)(c2ccc(C)c(C)c2)C2CN3CCC2CC3)cc1C.Cl
InChIInChI=1S/C24H31NO.ClH/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;1H
InChIKeyNILSVZVQTWTKOW-UHFFFAOYSA-N
MW385.98 g/mol
LogP4.92
Rot. Bonds3

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

1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol;hydrochloride (PubChem CID 21422218) has the molecular formula C24H32ClNO and a molecular weight of 385.98 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol;hydrochloride.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol;hydrochloride
PubChem CID21422218
Molecular FormulaC24H32ClNO
Molecular Weight385.98 g/mol
Exact Mass385.22
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol;hydrochloride
SMILESCc1ccc(C(O)(c2ccc(C)c(C)c2)C2CN3CCC2CC3)cc1C.Cl
InChIInChI=1S/C24H31NO.ClH/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;1H
InChIKeyNILSVZVQTWTKOW-UHFFFAOYSA-N
XLogP4.92
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.98
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol;hydrochloride?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol;hydrochloride (CID 21422218) is 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol;hydrochloride.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol;hydrochloride?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol;hydrochloride is Cc1ccc(C(O)(c2ccc(C)c(C)c2)C2CN3CCC2CC3)cc1C.Cl.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol;hydrochloride?
The InChIKey is NILSVZVQTWTKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO.ClH/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;1H.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol;hydrochloride?
1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol;hydrochloride has a molecular weight of 385.98 g/mol, XLogP of 4.92, 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;hydrochloride is sourced from PubChem (CID 21422218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).