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

C19H22N2O — CID 11300879

IUPAC3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline
SMILESNc1cccc(-c2ccc(OC3CN4CCC3CC4)cc2)c1
InChIInChI=1S/C19H22N2O/c20-17-3-1-2-16(12-17)14-4-6-18(7-5-14)22-19-13-21-10-8-15(19)9-11-21/h1-7,12,15,19H,8-11,13,20H2
InChIKeyBCXNQUKLGPOBHU-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.41
Rot. Bonds3

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

3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline (PubChem CID 11300879) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline.

Molecular Properties

Compound Name3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline
PubChem CID11300879
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline
SMILESNc1cccc(-c2ccc(OC3CN4CCC3CC4)cc2)c1
InChIInChI=1S/C19H22N2O/c20-17-3-1-2-16(12-17)14-4-6-18(7-5-14)22-19-13-21-10-8-15(19)9-11-21/h1-7,12,15,19H,8-11,13,20H2
InChIKeyBCXNQUKLGPOBHU-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 3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline?
The IUPAC name of 3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline (CID 11300879) is 3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline.
What is the SMILES notation for 3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline?
The canonical SMILES for 3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline is Nc1cccc(-c2ccc(OC3CN4CCC3CC4)cc2)c1.
What is the InChIKey of 3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline?
The InChIKey is BCXNQUKLGPOBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c20-17-3-1-2-16(12-17)14-4-6-18(7-5-14)22-19-13-21-10-8-15(19)9-11-21/h1-7,12,15,19H,8-11,13,20H2.
What are the key properties of 3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline?
3-[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 3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]aniline is sourced from PubChem (CID 11300879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).