4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline

C19H22N2O — CID 11437857

IUPAC4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline
SMILESNc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C19H22N2O/c20-17-5-1-14(2-6-17)15-3-7-18(8-4-15)22-19-13-21-11-9-16(19)10-12-21/h1-8,16,19H,9-13,20H2/t19-/m0/s1
InChIKeyQXIDHMXVLHBARX-IBGZPJMESA-N
MW294.40 g/mol
LogP3.41
Rot. Bonds3

About 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline

4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline (PubChem CID 11437857) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline.

Molecular Properties

Compound Name4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline
PubChem CID11437857
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline
SMILESNc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C19H22N2O/c20-17-5-1-14(2-6-17)15-3-7-18(8-4-15)22-19-13-21-11-9-16(19)10-12-21/h1-8,16,19H,9-13,20H2/t19-/m0/s1
InChIKeyQXIDHMXVLHBARX-IBGZPJMESA-N
XLogP3.41
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline?
The IUPAC name of 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline (CID 11437857) is 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline.
What is the SMILES notation for 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline?
The canonical SMILES for 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline is Nc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc1.
What is the InChIKey of 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline?
The InChIKey is QXIDHMXVLHBARX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22N2O/c20-17-5-1-14(2-6-17)15-3-7-18(8-4-15)22-19-13-21-11-9-16(19)10-12-21/h1-8,16,19H,9-13,20H2/t19-/m0/s1.
What are the key properties of 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline?
4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline has a molecular weight of 294.40 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline is sourced from PubChem (CID 11437857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).