1-azabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol

C20H22ClNO — CID 3044816

IUPAC1-azabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol
SMILESOC(c1ccccc1)(c1ccc(Cl)cc1)C1CN2CCC1CC2
InChIInChI=1S/C20H22ClNO/c21-18-8-6-17(7-9-18)20(23,16-4-2-1-3-5-16)19-14-22-12-10-15(19)11-13-22/h1-9,15,19,23H,10-14H2
InChIKeyUNTIDFUYZYGXBI-UHFFFAOYSA-N
MW327.86 g/mol
LogP3.92
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol

1-azabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol (PubChem CID 3044816) has the molecular formula C20H22ClNO and a molecular weight of 327.86 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol
PubChem CID3044816
Molecular FormulaC20H22ClNO
Molecular Weight327.86 g/mol
Exact Mass327.14
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol
SMILESOC(c1ccccc1)(c1ccc(Cl)cc1)C1CN2CCC1CC2
InChIInChI=1S/C20H22ClNO/c21-18-8-6-17(7-9-18)20(23,16-4-2-1-3-5-16)19-14-22-12-10-15(19)11-13-22/h1-9,15,19,23H,10-14H2
InChIKeyUNTIDFUYZYGXBI-UHFFFAOYSA-N
XLogP3.92
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 53.92
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-(4-chlorophenyl)-phenylmethanol?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol (CID 3044816) is 1-azabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol is OC(c1ccccc1)(c1ccc(Cl)cc1)C1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol?
The InChIKey is UNTIDFUYZYGXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO/c21-18-8-6-17(7-9-18)20(23,16-4-2-1-3-5-16)19-14-22-12-10-15(19)11-13-22/h1-9,15,19,23H,10-14H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol?
1-azabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol has a molecular weight of 327.86 g/mol, XLogP of 3.92, 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-(4-chlorophenyl)-phenylmethanol is sourced from PubChem (CID 3044816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).