4-[[(6S)-2-benzyl-2-azabicyclo[2.2.2]octan-6-yl]oxy]aniline

C20H24N2O — CID 67276401

IUPAC4-[[(6S)-2-benzyl-2-azabicyclo[2.2.2]octan-6-yl]oxy]aniline
SMILESNc1ccc(O[C@H]2CC3CCC2N(Cc2ccccc2)C3)cc1
InChIInChI=1S/C20H24N2O/c21-17-7-9-18(10-8-17)23-20-12-16-6-11-19(20)22(14-16)13-15-4-2-1-3-5-15/h1-5,7-10,16,19-20H,6,11-14,21H2/t16?,19?,20-/m0/s1
InChIKeyDAOIHZNYNXCABG-GQOXECLESA-N
MW308.43 g/mol
LogP3.70
Rot. Bonds4

About 4-[[(6S)-2-benzyl-2-azabicyclo[2.2.2]octan-6-yl]oxy]aniline

4-[[(6S)-2-benzyl-2-azabicyclo[2.2.2]octan-6-yl]oxy]aniline (PubChem CID 67276401) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 4-[[(6S)-2-benzyl-2-azabicyclo[2.2.2]octan-6-yl]oxy]aniline.

Molecular Properties

Compound Name4-[[(6S)-2-benzyl-2-azabicyclo[2.2.2]octan-6-yl]oxy]aniline
PubChem CID67276401
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name4-[[(6S)-2-benzyl-2-azabicyclo[2.2.2]octan-6-yl]oxy]aniline
SMILESNc1ccc(O[C@H]2CC3CCC2N(Cc2ccccc2)C3)cc1
InChIInChI=1S/C20H24N2O/c21-17-7-9-18(10-8-17)23-20-12-16-6-11-19(20)22(14-16)13-15-4-2-1-3-5-15/h1-5,7-10,16,19-20H,6,11-14,21H2/t16?,19?,20-/m0/s1
InChIKeyDAOIHZNYNXCABG-GQOXECLESA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-2-benzyl-2-azabicyclo[2.2.2]octan-6-yl]oxy]aniline?
The IUPAC name of 4-[[(6S)-2-benzyl-2-azabicyclo[2.2.2]octan-6-yl]oxy]aniline (CID 67276401) is 4-[[(6S)-2-benzyl-2-azabicyclo[2.2.2]octan-6-yl]oxy]aniline.
What is the SMILES notation for 4-[[(6S)-2-benzyl-2-azabicyclo[2.2.2]octan-6-yl]oxy]aniline?
The canonical SMILES for 4-[[(6S)-2-benzyl-2-azabicyclo[2.2.2]octan-6-yl]oxy]aniline is Nc1ccc(O[C@H]2CC3CCC2N(Cc2ccccc2)C3)cc1.
What is the InChIKey of 4-[[(6S)-2-benzyl-2-azabicyclo[2.2.2]octan-6-yl]oxy]aniline?
The InChIKey is DAOIHZNYNXCABG-GQOXECLESA-N. The full InChI is InChI=1S/C20H24N2O/c21-17-7-9-18(10-8-17)23-20-12-16-6-11-19(20)22(14-16)13-15-4-2-1-3-5-15/h1-5,7-10,16,19-20H,6,11-14,21H2/t16?,19?,20-/m0/s1.
What are the key properties of 4-[[(6S)-2-benzyl-2-azabicyclo[2.2.2]octan-6-yl]oxy]aniline?
4-[[(6S)-2-benzyl-2-azabicyclo[2.2.2]octan-6-yl]oxy]aniline has a molecular weight of 308.43 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-2-benzyl-2-azabicyclo[2.2.2]octan-6-yl]oxy]aniline is sourced from PubChem (CID 67276401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).