3-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline

C17H18N2O — CID 72545538

IUPAC3-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline
SMILESNc1cccc(C2COc3cccc4c3N2CCC4)c1
InChIInChI=1S/C17H18N2O/c18-14-7-1-5-13(10-14)15-11-20-16-8-2-4-12-6-3-9-19(15)17(12)16/h1-2,4-5,7-8,10,15H,3,6,9,11,18H2
InChIKeyULAXAZLYIROFGU-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.16
Rot. Bonds1

About 3-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline

3-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline (PubChem CID 72545538) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline.

Molecular Properties

Compound Name3-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline
PubChem CID72545538
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline
SMILESNc1cccc(C2COc3cccc4c3N2CCC4)c1
InChIInChI=1S/C17H18N2O/c18-14-7-1-5-13(10-14)15-11-20-16-8-2-4-12-6-3-9-19(15)17(12)16/h1-2,4-5,7-8,10,15H,3,6,9,11,18H2
InChIKeyULAXAZLYIROFGU-UHFFFAOYSA-N
XLogP3.16
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.16
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-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline?
The IUPAC name of 3-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline (CID 72545538) is 3-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline.
What is the SMILES notation for 3-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline?
The canonical SMILES for 3-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline is Nc1cccc(C2COc3cccc4c3N2CCC4)c1.
What is the InChIKey of 3-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline?
The InChIKey is ULAXAZLYIROFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c18-14-7-1-5-13(10-14)15-11-20-16-8-2-4-12-6-3-9-19(15)17(12)16/h1-2,4-5,7-8,10,15H,3,6,9,11,18H2.
What are the key properties of 3-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline?
3-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline has a molecular weight of 266.34 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline is sourced from PubChem (CID 72545538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).