5-(1-cyclobutyltetrazol-5-yl)-2-ethoxyaniline

C13H17N5O — CID 62415801

IUPAC5-(1-cyclobutyltetrazol-5-yl)-2-ethoxyaniline
SMILESCCOc1ccc(-c2nnnn2C2CCC2)cc1N
InChIInChI=1S/C13H17N5O/c1-2-19-12-7-6-9(8-11(12)14)13-15-16-17-18(13)10-4-3-5-10/h6-8,10H,2-5,14H2,1H3
InChIKeyXXUPJQQHHGUSIM-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.05
Rot. Bonds4

About 5-(1-cyclobutyltetrazol-5-yl)-2-ethoxyaniline

5-(1-cyclobutyltetrazol-5-yl)-2-ethoxyaniline (PubChem CID 62415801) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-(1-cyclobutyltetrazol-5-yl)-2-ethoxyaniline.

Molecular Properties

Compound Name5-(1-cyclobutyltetrazol-5-yl)-2-ethoxyaniline
PubChem CID62415801
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name5-(1-cyclobutyltetrazol-5-yl)-2-ethoxyaniline
SMILESCCOc1ccc(-c2nnnn2C2CCC2)cc1N
InChIInChI=1S/C13H17N5O/c1-2-19-12-7-6-9(8-11(12)14)13-15-16-17-18(13)10-4-3-5-10/h6-8,10H,2-5,14H2,1H3
InChIKeyXXUPJQQHHGUSIM-UHFFFAOYSA-N
XLogP2.05
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclobutyltetrazol-5-yl)-2-ethoxyaniline?
The IUPAC name of 5-(1-cyclobutyltetrazol-5-yl)-2-ethoxyaniline (CID 62415801) is 5-(1-cyclobutyltetrazol-5-yl)-2-ethoxyaniline.
What is the SMILES notation for 5-(1-cyclobutyltetrazol-5-yl)-2-ethoxyaniline?
The canonical SMILES for 5-(1-cyclobutyltetrazol-5-yl)-2-ethoxyaniline is CCOc1ccc(-c2nnnn2C2CCC2)cc1N.
What is the InChIKey of 5-(1-cyclobutyltetrazol-5-yl)-2-ethoxyaniline?
The InChIKey is XXUPJQQHHGUSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-2-19-12-7-6-9(8-11(12)14)13-15-16-17-18(13)10-4-3-5-10/h6-8,10H,2-5,14H2,1H3.
What are the key properties of 5-(1-cyclobutyltetrazol-5-yl)-2-ethoxyaniline?
5-(1-cyclobutyltetrazol-5-yl)-2-ethoxyaniline has a molecular weight of 259.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclobutyltetrazol-5-yl)-2-ethoxyaniline is sourced from PubChem (CID 62415801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).