3-[1-azabicyclo[2.2.2]octan-2-yl(phenyl)methyl]-N-[(2-benzylphenyl)methyl]aniline

C34H36N2 — CID 67924225

IUPAC3-[1-azabicyclo[2.2.2]octan-2-yl(phenyl)methyl]-N-[(2-benzylphenyl)methyl]aniline
SMILESc1ccc(Cc2ccccc2CNc2cccc(C(c3ccccc3)C3CC4CCN3CC4)c2)cc1
InChIInChI=1S/C34H36N2/c1-3-10-26(11-4-1)22-29-14-7-8-15-31(29)25-35-32-17-9-16-30(24-32)34(28-12-5-2-6-13-28)33-23-27-18-20-36(33)21-19-27/h1-17,24,27,33-35H,18-23,25H2
InChIKeyZROSNIHLZQERDY-UHFFFAOYSA-N
MW472.68 g/mol
LogP7.51
Rot. Bonds8

About 3-[1-azabicyclo[2.2.2]octan-2-yl(phenyl)methyl]-N-[(2-benzylphenyl)methyl]aniline

3-[1-azabicyclo[2.2.2]octan-2-yl(phenyl)methyl]-N-[(2-benzylphenyl)methyl]aniline (PubChem CID 67924225) has the molecular formula C34H36N2 and a molecular weight of 472.68 g/mol. Its IUPAC name is 3-[1-azabicyclo[2.2.2]octan-2-yl(phenyl)methyl]-N-[(2-benzylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-[1-azabicyclo[2.2.2]octan-2-yl(phenyl)methyl]-N-[(2-benzylphenyl)methyl]aniline
PubChem CID67924225
Molecular FormulaC34H36N2
Molecular Weight472.68 g/mol
Exact Mass472.29
IUPAC Name3-[1-azabicyclo[2.2.2]octan-2-yl(phenyl)methyl]-N-[(2-benzylphenyl)methyl]aniline
SMILESc1ccc(Cc2ccccc2CNc2cccc(C(c3ccccc3)C3CC4CCN3CC4)c2)cc1
InChIInChI=1S/C34H36N2/c1-3-10-26(11-4-1)22-29-14-7-8-15-31(29)25-35-32-17-9-16-30(24-32)34(28-12-5-2-6-13-28)33-23-27-18-20-36(33)21-19-27/h1-17,24,27,33-35H,18-23,25H2
InChIKeyZROSNIHLZQERDY-UHFFFAOYSA-N
XLogP7.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-azabicyclo[2.2.2]octan-2-yl(phenyl)methyl]-N-[(2-benzylphenyl)methyl]aniline?
The IUPAC name of 3-[1-azabicyclo[2.2.2]octan-2-yl(phenyl)methyl]-N-[(2-benzylphenyl)methyl]aniline (CID 67924225) is 3-[1-azabicyclo[2.2.2]octan-2-yl(phenyl)methyl]-N-[(2-benzylphenyl)methyl]aniline.
What is the SMILES notation for 3-[1-azabicyclo[2.2.2]octan-2-yl(phenyl)methyl]-N-[(2-benzylphenyl)methyl]aniline?
The canonical SMILES for 3-[1-azabicyclo[2.2.2]octan-2-yl(phenyl)methyl]-N-[(2-benzylphenyl)methyl]aniline is c1ccc(Cc2ccccc2CNc2cccc(C(c3ccccc3)C3CC4CCN3CC4)c2)cc1.
What is the InChIKey of 3-[1-azabicyclo[2.2.2]octan-2-yl(phenyl)methyl]-N-[(2-benzylphenyl)methyl]aniline?
The InChIKey is ZROSNIHLZQERDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2/c1-3-10-26(11-4-1)22-29-14-7-8-15-31(29)25-35-32-17-9-16-30(24-32)34(28-12-5-2-6-13-28)33-23-27-18-20-36(33)21-19-27/h1-17,24,27,33-35H,18-23,25H2.
What are the key properties of 3-[1-azabicyclo[2.2.2]octan-2-yl(phenyl)methyl]-N-[(2-benzylphenyl)methyl]aniline?
3-[1-azabicyclo[2.2.2]octan-2-yl(phenyl)methyl]-N-[(2-benzylphenyl)methyl]aniline has a molecular weight of 472.68 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-azabicyclo[2.2.2]octan-2-yl(phenyl)methyl]-N-[(2-benzylphenyl)methyl]aniline is sourced from PubChem (CID 67924225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).