4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine

C24H24N2 — CID 2902530

IUPAC4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine
SMILESNc1cc2c3c(c1)C(c1ccccc1)CCN3CCC2c1ccccc1
InChIInChI=1S/C24H24N2/c25-19-15-22-20(17-7-3-1-4-8-17)11-13-26-14-12-21(23(16-19)24(22)26)18-9-5-2-6-10-18/h1-10,15-16,20-21H,11-14,25H2
InChIKeyKNQQKKJIUATUAK-UHFFFAOYSA-N
MW340.47 g/mol
LogP5.15
Rot. Bonds2

About 4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine

4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine (PubChem CID 2902530) has the molecular formula C24H24N2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine.

Molecular Properties

Compound Name4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine
PubChem CID2902530
Molecular FormulaC24H24N2
Molecular Weight340.47 g/mol
Exact Mass340.19
IUPAC Name4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine
SMILESNc1cc2c3c(c1)C(c1ccccc1)CCN3CCC2c1ccccc1
InChIInChI=1S/C24H24N2/c25-19-15-22-20(17-7-3-1-4-8-17)11-13-26-14-12-21(23(16-19)24(22)26)18-9-5-2-6-10-18/h1-10,15-16,20-21H,11-14,25H2
InChIKeyKNQQKKJIUATUAK-UHFFFAOYSA-N
XLogP5.15
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine?
The IUPAC name of 4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine (CID 2902530) is 4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine.
What is the SMILES notation for 4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine?
The canonical SMILES for 4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine is Nc1cc2c3c(c1)C(c1ccccc1)CCN3CCC2c1ccccc1.
What is the InChIKey of 4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine?
The InChIKey is KNQQKKJIUATUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2/c25-19-15-22-20(17-7-3-1-4-8-17)11-13-26-14-12-21(23(16-19)24(22)26)18-9-5-2-6-10-18/h1-10,15-16,20-21H,11-14,25H2.
What are the key properties of 4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine?
4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine has a molecular weight of 340.47 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine is sourced from PubChem (CID 2902530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).