4-[3-(4-aminophenyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline

C19H23N3 — CID 535852

IUPAC4-[3-(4-aminophenyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline
SMILESNc1ccc(C2(c3ccc(N)cc3)CN3CCC2CC3)cc1
InChIInChI=1S/C19H23N3/c20-17-5-1-14(2-6-17)19(15-3-7-18(21)8-4-15)13-22-11-9-16(19)10-12-22/h1-8,16H,9-13,20-21H2
InChIKeyBEZYNOQAXDYYLC-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.86
Rot. Bonds2

About 4-[3-(4-aminophenyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline

4-[3-(4-aminophenyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline (PubChem CID 535852) has the molecular formula C19H23N3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[3-(4-aminophenyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline.

Molecular Properties

Compound Name4-[3-(4-aminophenyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline
PubChem CID535852
Molecular FormulaC19H23N3
Molecular Weight293.41 g/mol
Exact Mass293.19
IUPAC Name4-[3-(4-aminophenyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline
SMILESNc1ccc(C2(c3ccc(N)cc3)CN3CCC2CC3)cc1
InChIInChI=1S/C19H23N3/c20-17-5-1-14(2-6-17)19(15-3-7-18(21)8-4-15)13-22-11-9-16(19)10-12-22/h1-8,16H,9-13,20-21H2
InChIKeyBEZYNOQAXDYYLC-UHFFFAOYSA-N
XLogP2.86
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminophenyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline?
The IUPAC name of 4-[3-(4-aminophenyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline (CID 535852) is 4-[3-(4-aminophenyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline.
What is the SMILES notation for 4-[3-(4-aminophenyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline?
The canonical SMILES for 4-[3-(4-aminophenyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline is Nc1ccc(C2(c3ccc(N)cc3)CN3CCC2CC3)cc1.
What is the InChIKey of 4-[3-(4-aminophenyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline?
The InChIKey is BEZYNOQAXDYYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3/c20-17-5-1-14(2-6-17)19(15-3-7-18(21)8-4-15)13-22-11-9-16(19)10-12-22/h1-8,16H,9-13,20-21H2.
What are the key properties of 4-[3-(4-aminophenyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline?
4-[3-(4-aminophenyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline has a molecular weight of 293.41 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminophenyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline is sourced from PubChem (CID 535852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).