2-[1-azabicyclo[2.2.2]octan-3-yloxy(phenyl)methyl]aniline

C20H24N2O — CID 71410884

IUPAC2-[1-azabicyclo[2.2.2]octan-3-yloxy(phenyl)methyl]aniline
SMILESNc1ccccc1C(OC1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C20H24N2O/c21-18-9-5-4-8-17(18)20(16-6-2-1-3-7-16)23-19-14-22-12-10-15(19)11-13-22/h1-9,15,19-20H,10-14,21H2
InChIKeyVYBDGKODOSPRGV-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.47
Rot. Bonds4

About 2-[1-azabicyclo[2.2.2]octan-3-yloxy(phenyl)methyl]aniline

2-[1-azabicyclo[2.2.2]octan-3-yloxy(phenyl)methyl]aniline (PubChem CID 71410884) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-[1-azabicyclo[2.2.2]octan-3-yloxy(phenyl)methyl]aniline.

Molecular Properties

Compound Name2-[1-azabicyclo[2.2.2]octan-3-yloxy(phenyl)methyl]aniline
PubChem CID71410884
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name2-[1-azabicyclo[2.2.2]octan-3-yloxy(phenyl)methyl]aniline
SMILESNc1ccccc1C(OC1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C20H24N2O/c21-18-9-5-4-8-17(18)20(16-6-2-1-3-7-16)23-19-14-22-12-10-15(19)11-13-22/h1-9,15,19-20H,10-14,21H2
InChIKeyVYBDGKODOSPRGV-UHFFFAOYSA-N
XLogP3.47
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-azabicyclo[2.2.2]octan-3-yloxy(phenyl)methyl]aniline?
The IUPAC name of 2-[1-azabicyclo[2.2.2]octan-3-yloxy(phenyl)methyl]aniline (CID 71410884) is 2-[1-azabicyclo[2.2.2]octan-3-yloxy(phenyl)methyl]aniline.
What is the SMILES notation for 2-[1-azabicyclo[2.2.2]octan-3-yloxy(phenyl)methyl]aniline?
The canonical SMILES for 2-[1-azabicyclo[2.2.2]octan-3-yloxy(phenyl)methyl]aniline is Nc1ccccc1C(OC1CN2CCC1CC2)c1ccccc1.
What is the InChIKey of 2-[1-azabicyclo[2.2.2]octan-3-yloxy(phenyl)methyl]aniline?
The InChIKey is VYBDGKODOSPRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c21-18-9-5-4-8-17(18)20(16-6-2-1-3-7-16)23-19-14-22-12-10-15(19)11-13-22/h1-9,15,19-20H,10-14,21H2.
What are the key properties of 2-[1-azabicyclo[2.2.2]octan-3-yloxy(phenyl)methyl]aniline?
2-[1-azabicyclo[2.2.2]octan-3-yloxy(phenyl)methyl]aniline has a molecular weight of 308.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-azabicyclo[2.2.2]octan-3-yloxy(phenyl)methyl]aniline is sourced from PubChem (CID 71410884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).