1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-amine

C12H16N2 — CID 22980391

IUPAC1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-amine
SMILESNc1ccc2c3c1CCCN3CCC2
InChIInChI=1S/C12H16N2/c13-11-6-5-9-3-1-7-14-8-2-4-10(11)12(9)14/h5-6H,1-4,7-8,13H2
InChIKeyFAPSTFZBJMPYMU-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.97
Rot. Bonds

About 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-amine

1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-amine (PubChem CID 22980391) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-amine.

Molecular Properties

Compound Name1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-amine
PubChem CID22980391
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-amine
SMILESNc1ccc2c3c1CCCN3CCC2
InChIInChI=1S/C12H16N2/c13-11-6-5-9-3-1-7-14-8-2-4-10(11)12(9)14/h5-6H,1-4,7-8,13H2
InChIKeyFAPSTFZBJMPYMU-UHFFFAOYSA-N
XLogP1.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-amine?
The IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-amine (CID 22980391) is 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-amine.
What is the SMILES notation for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-amine?
The canonical SMILES for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-amine is Nc1ccc2c3c1CCCN3CCC2.
What is the InChIKey of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-amine?
The InChIKey is FAPSTFZBJMPYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c13-11-6-5-9-3-1-7-14-8-2-4-10(11)12(9)14/h5-6H,1-4,7-8,13H2.
What are the key properties of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-amine?
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-amine has a molecular weight of 188.27 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-amine is sourced from PubChem (CID 22980391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).