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

C20H23ClNO+ — CID 4675759

IUPAC1-azoniabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol
SMILESOC(c1ccccc1)(c1ccc(Cl)cc1)C1C[NH+]2CCC1CC2
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/p+1
InChIKeyUNTIDFUYZYGXBI-UHFFFAOYSA-O
MW328.86 g/mol
LogP2.50
Rot. Bonds3

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

1-azoniabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol (PubChem CID 4675759) has the molecular formula C20H23ClNO+ and a molecular weight of 328.86 g/mol. Its IUPAC name is 1-azoniabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol.

Molecular Properties

Compound Name1-azoniabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol
PubChem CID4675759
Molecular FormulaC20H23ClNO+
Molecular Weight328.86 g/mol
Exact Mass328.15
IUPAC Name1-azoniabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol
SMILESOC(c1ccccc1)(c1ccc(Cl)cc1)C1C[NH+]2CCC1CC2
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/p+1
InChIKeyUNTIDFUYZYGXBI-UHFFFAOYSA-O
XLogP2.50
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.86
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-bis(3,4-dimethylphenyl)methanol
CID 1387985
[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol
CID 6920057
(4-chlorophenyl)-phenyl-piperidin-2-ylmethanol
CID 3064310
1-chloro-4-tritylbenzene
CID 14737307
1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide
CID 142678879
bis(4-chlorophenyl)-phenylmethanamine
CID 134589032
(1R)-1-[(2R)-2-bicyclo[2.2.2]octanyl]-1-(4-chlorophenyl)ethanol
CID 129353905
1-chloro-4-[dichloro(phenyl)methyl]benzene
CID 11000180
1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane
CID 44655495
(1R)-1-(4-chlorophenyl)-1-phenylpropane-1,3-diol
CID 71352218
1-(4-chlorophenyl)-3-morpholin-4-yl-1-phenylpropan-1-ol
CID 4072683
[(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol
CID 1386014

Frequently Asked Questions

What is the IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol?
The IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol (CID 4675759) is 1-azoniabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol.
What is the SMILES notation for 1-azoniabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol?
The canonical SMILES for 1-azoniabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol is OC(c1ccccc1)(c1ccc(Cl)cc1)C1C[NH+]2CCC1CC2.
What is the InChIKey of 1-azoniabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol?
The InChIKey is UNTIDFUYZYGXBI-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-azoniabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol?
1-azoniabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol has a molecular weight of 328.86 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azoniabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol is sourced from PubChem (CID 4675759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).