1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane

C21H26INO — CID 44655495

IUPAC1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane
SMILESCI.OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2
InChIInChI=1S/C20H23NO.CH3I/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21;1-2/h1-10,16,19,22H,11-15H2;1H3
InChIKeyPQJXCPJSKLLPOW-UHFFFAOYSA-N
MW435.35 g/mol
LogP4.32
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane

1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane (PubChem CID 44655495) has the molecular formula C21H26INO and a molecular weight of 435.35 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane
PubChem CID44655495
Molecular FormulaC21H26INO
Molecular Weight435.35 g/mol
Exact Mass435.11
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane
SMILESCI.OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2
InChIInChI=1S/C20H23NO.CH3I/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21;1-2/h1-10,16,19,22H,11-15H2;1H3
InChIKeyPQJXCPJSKLLPOW-UHFFFAOYSA-N
XLogP4.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol;hydrochloride
CID 50853316
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-di(thiophen-3-yl)methanol
CID 95989111
2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1-phenylbutan-2-ol;molecular hydrogen
CID 159476095
2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol
CID 130387830
[(2S)-1-methylaziridin-2-yl]-diphenylmethanol
CID 101268186
(1R)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopentyl-1-phenylethanol
CID 25051980
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-(4-iodophenyl)-2-phenylacetate
CID 70450503
2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid
CID 21185550
[(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol
CID 1386014
3-phenyl-1-azabicyclo[2.2.2]octane
CID 604334
(1S)-2-[[(6R)-1-azabicyclo[3.2.2]nonan-6-yl]oxy]-1-cyclohexyl-1-phenylethanol
CID 163483995
1-azabicyclo[2.2.2]octan-3-yl 3-(3,5-dimethylmorpholin-4-yl)-2-hydroxy-2-phenylpropanoate
CID 15631298

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane (CID 44655495) is 1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane is CI.OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane?
The InChIKey is PQJXCPJSKLLPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO.CH3I/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21;1-2/h1-10,16,19,22H,11-15H2;1H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane?
1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane has a molecular weight of 435.35 g/mol, XLogP of 4.32, 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(diphenyl)methanol;iodomethane is sourced from PubChem (CID 44655495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).