N-[(4-iodophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine

C21H23IN2O — CID 46844431

IUPACN-[(4-iodophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine
SMILESCN1C2CCC1CC(=NOC(c1ccccc1)c1ccc(I)cc1)C2
InChIInChI=1S/C21H23IN2O/c1-24-19-11-12-20(24)14-18(13-19)23-25-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-10,19-21H,11-14H2,1H3
InChIKeyFPAYQOPMRQEOMP-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.01
Rot. Bonds4

About N-[(4-iodophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine

N-[(4-iodophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine (PubChem CID 46844431) has the molecular formula C21H23IN2O and a molecular weight of 446.33 g/mol. Its IUPAC name is N-[(4-iodophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine.

Molecular Properties

Compound NameN-[(4-iodophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine
PubChem CID46844431
Molecular FormulaC21H23IN2O
Molecular Weight446.33 g/mol
Exact Mass446.09
IUPAC NameN-[(4-iodophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine
SMILESCN1C2CCC1CC(=NOC(c1ccccc1)c1ccc(I)cc1)C2
InChIInChI=1S/C21H23IN2O/c1-24-19-11-12-20(24)14-18(13-19)23-25-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-10,19-21H,11-14H2,1H3
InChIKeyFPAYQOPMRQEOMP-UHFFFAOYSA-N
XLogP5.01
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-iodophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine?
The IUPAC name of N-[(4-iodophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine (CID 46844431) is N-[(4-iodophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine.
What is the SMILES notation for N-[(4-iodophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine?
The canonical SMILES for N-[(4-iodophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine is CN1C2CCC1CC(=NOC(c1ccccc1)c1ccc(I)cc1)C2.
What is the InChIKey of N-[(4-iodophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine?
The InChIKey is FPAYQOPMRQEOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IN2O/c1-24-19-11-12-20(24)14-18(13-19)23-25-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-10,19-21H,11-14H2,1H3.
What are the key properties of N-[(4-iodophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine?
N-[(4-iodophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine has a molecular weight of 446.33 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine is sourced from PubChem (CID 46844431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).