1-azabicyclo[2.2.2]octan-3-yl-bis(3-chlorophenyl)methanol

C20H21Cl2NO — CID 566329

IUPAC1-azabicyclo[2.2.2]octan-3-yl-bis(3-chlorophenyl)methanol
SMILESOC(c1cccc(Cl)c1)(c1cccc(Cl)c1)C1CN2CCC1CC2
InChIInChI=1S/C20H21Cl2NO/c21-17-5-1-3-15(11-17)20(24,16-4-2-6-18(22)12-16)19-13-23-9-7-14(19)8-10-23/h1-6,11-12,14,19,24H,7-10,13H2
InChIKeyLLAWTBLIBJUONA-UHFFFAOYSA-N
MW362.30 g/mol
LogP4.57
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl-bis(3-chlorophenyl)methanol

1-azabicyclo[2.2.2]octan-3-yl-bis(3-chlorophenyl)methanol (PubChem CID 566329) has the molecular formula C20H21Cl2NO and a molecular weight of 362.30 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-bis(3-chlorophenyl)methanol.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl-bis(3-chlorophenyl)methanol
PubChem CID566329
Molecular FormulaC20H21Cl2NO
Molecular Weight362.30 g/mol
Exact Mass361.10
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl-bis(3-chlorophenyl)methanol
SMILESOC(c1cccc(Cl)c1)(c1cccc(Cl)c1)C1CN2CCC1CC2
InChIInChI=1S/C20H21Cl2NO/c21-17-5-1-3-15(11-17)20(24,16-4-2-6-18(22)12-16)19-13-23-9-7-14(19)8-10-23/h1-6,11-12,14,19,24H,7-10,13H2
InChIKeyLLAWTBLIBJUONA-UHFFFAOYSA-N
XLogP4.57
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 54.57
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-chlorophenyl)methanol?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-bis(3-chlorophenyl)methanol (CID 566329) is 1-azabicyclo[2.2.2]octan-3-yl-bis(3-chlorophenyl)methanol.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-bis(3-chlorophenyl)methanol?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-bis(3-chlorophenyl)methanol is OC(c1cccc(Cl)c1)(c1cccc(Cl)c1)C1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-bis(3-chlorophenyl)methanol?
The InChIKey is LLAWTBLIBJUONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO/c21-17-5-1-3-15(11-17)20(24,16-4-2-6-18(22)12-16)19-13-23-9-7-14(19)8-10-23/h1-6,11-12,14,19,24H,7-10,13H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-bis(3-chlorophenyl)methanol?
1-azabicyclo[2.2.2]octan-3-yl-bis(3-chlorophenyl)methanol has a molecular weight of 362.30 g/mol, XLogP of 4.57, 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-chlorophenyl)methanol is sourced from PubChem (CID 566329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).