3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile

C13H16N4 — CID 134100639

IUPAC3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile
SMILESN#CN1C2CCC(CC2)N1c1ccc(N)cc1
InChIInChI=1S/C13H16N4/c14-9-16-11-5-7-13(8-6-11)17(16)12-3-1-10(15)2-4-12/h1-4,11,13H,5-8,15H2
InChIKeyLJDVJDDNXGEWIH-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.10
Rot. Bonds1

About 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile

3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile (PubChem CID 134100639) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile.

Molecular Properties

Compound Name3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile
PubChem CID134100639
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile
SMILESN#CN1C2CCC(CC2)N1c1ccc(N)cc1
InChIInChI=1S/C13H16N4/c14-9-16-11-5-7-13(8-6-11)17(16)12-3-1-10(15)2-4-12/h1-4,11,13H,5-8,15H2
InChIKeyLJDVJDDNXGEWIH-UHFFFAOYSA-N
XLogP2.10
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile?
The IUPAC name of 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile (CID 134100639) is 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile.
What is the SMILES notation for 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile?
The canonical SMILES for 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile is N#CN1C2CCC(CC2)N1c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile?
The InChIKey is LJDVJDDNXGEWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c14-9-16-11-5-7-13(8-6-11)17(16)12-3-1-10(15)2-4-12/h1-4,11,13H,5-8,15H2.
What are the key properties of 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile?
3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile has a molecular weight of 228.30 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile is sourced from PubChem (CID 134100639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).