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

C17H18N2O — CID 72545788

IUPAC4-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline
SMILESNc1ccc(C2COc3cccc4c3N2CCC4)cc1
InChIInChI=1S/C17H18N2O/c18-14-8-6-12(7-9-14)15-11-20-16-5-1-3-13-4-2-10-19(15)17(13)16/h1,3,5-9,15H,2,4,10-11,18H2
InChIKeyLOCWYMSLMPQHMF-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.16
Rot. Bonds1

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

4-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline (PubChem CID 72545788) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline.

Molecular Properties

Compound Name4-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline
PubChem CID72545788
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name4-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline
SMILESNc1ccc(C2COc3cccc4c3N2CCC4)cc1
InChIInChI=1S/C17H18N2O/c18-14-8-6-12(7-9-14)15-11-20-16-5-1-3-13-4-2-10-19(15)17(13)16/h1,3,5-9,15H,2,4,10-11,18H2
InChIKeyLOCWYMSLMPQHMF-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 4-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline?
The IUPAC name of 4-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline (CID 72545788) is 4-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline.
What is the SMILES notation for 4-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline?
The canonical SMILES for 4-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline is Nc1ccc(C2COc3cccc4c3N2CCC4)cc1.
What is the InChIKey of 4-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline?
The InChIKey is LOCWYMSLMPQHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c18-14-8-6-12(7-9-14)15-11-20-16-5-1-3-13-4-2-10-19(15)17(13)16/h1,3,5-9,15H,2,4,10-11,18H2.
What are the key properties of 4-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline?
4-(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 4-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)aniline is sourced from PubChem (CID 72545788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).