3-[1-(cyclobutylmethyl)tetrazol-5-yl]-5-methoxyaniline

C13H17N5O — CID 81092247

IUPAC3-[1-(cyclobutylmethyl)tetrazol-5-yl]-5-methoxyaniline
SMILESCOc1cc(N)cc(-c2nnnn2CC2CCC2)c1
InChIInChI=1S/C13H17N5O/c1-19-12-6-10(5-11(14)7-12)13-15-16-17-18(13)8-9-3-2-4-9/h5-7,9H,2-4,8,14H2,1H3
InChIKeyMOHSKFUESVBVGY-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.73
Rot. Bonds4

About 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-5-methoxyaniline

3-[1-(cyclobutylmethyl)tetrazol-5-yl]-5-methoxyaniline (PubChem CID 81092247) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-5-methoxyaniline.

Molecular Properties

Compound Name3-[1-(cyclobutylmethyl)tetrazol-5-yl]-5-methoxyaniline
PubChem CID81092247
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name3-[1-(cyclobutylmethyl)tetrazol-5-yl]-5-methoxyaniline
SMILESCOc1cc(N)cc(-c2nnnn2CC2CCC2)c1
InChIInChI=1S/C13H17N5O/c1-19-12-6-10(5-11(14)7-12)13-15-16-17-18(13)8-9-3-2-4-9/h5-7,9H,2-4,8,14H2,1H3
InChIKeyMOHSKFUESVBVGY-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
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 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-5-methoxyaniline?
The IUPAC name of 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-5-methoxyaniline (CID 81092247) is 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-5-methoxyaniline.
What is the SMILES notation for 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-5-methoxyaniline?
The canonical SMILES for 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-5-methoxyaniline is COc1cc(N)cc(-c2nnnn2CC2CCC2)c1.
What is the InChIKey of 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-5-methoxyaniline?
The InChIKey is MOHSKFUESVBVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-19-12-6-10(5-11(14)7-12)13-15-16-17-18(13)8-9-3-2-4-9/h5-7,9H,2-4,8,14H2,1H3.
What are the key properties of 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-5-methoxyaniline?
3-[1-(cyclobutylmethyl)tetrazol-5-yl]-5-methoxyaniline has a molecular weight of 259.31 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-5-methoxyaniline is sourced from PubChem (CID 81092247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).