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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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).