4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline

C19H22N2O — CID 11346932

IUPAC4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline
SMILESNc1ccc(-c2ccc(OC3CN4CCC3CC4)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
InChIKeyQXIDHMXVLHBARX-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.41
Rot. Bonds3

About 4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline

4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline (PubChem CID 11346932) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline.

Molecular Properties

Compound Name4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline
PubChem CID11346932
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline
SMILESNc1ccc(-c2ccc(OC3CN4CCC3CC4)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
InChIKeyQXIDHMXVLHBARX-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline?
The IUPAC name of 4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline (CID 11346932) is 4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline.
What is the SMILES notation for 4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline?
The canonical SMILES for 4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline is Nc1ccc(-c2ccc(OC3CN4CCC3CC4)cc2)cc1.
What is the InChIKey of 4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline?
The InChIKey is QXIDHMXVLHBARX-UHFFFAOYSA-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.
What are the key properties of 4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline?
4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)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-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline is sourced from PubChem (CID 11346932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).