3-ethoxy-2-[1-(2-methylcyclopropyl)tetrazol-5-yl]aniline

C13H17N5O — CID 81414886

IUPAC3-ethoxy-2-[1-(2-methylcyclopropyl)tetrazol-5-yl]aniline
SMILESCCOc1cccc(N)c1-c1nnnn1C1CC1C
InChIInChI=1S/C13H17N5O/c1-3-19-11-6-4-5-9(14)12(11)13-15-16-17-18(13)10-7-8(10)2/h4-6,8,10H,3,7,14H2,1-2H3
InChIKeyWLJJOXZEQPLBMD-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.90
Rot. Bonds4

About 3-ethoxy-2-[1-(2-methylcyclopropyl)tetrazol-5-yl]aniline

3-ethoxy-2-[1-(2-methylcyclopropyl)tetrazol-5-yl]aniline (PubChem CID 81414886) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-ethoxy-2-[1-(2-methylcyclopropyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-ethoxy-2-[1-(2-methylcyclopropyl)tetrazol-5-yl]aniline
PubChem CID81414886
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name3-ethoxy-2-[1-(2-methylcyclopropyl)tetrazol-5-yl]aniline
SMILESCCOc1cccc(N)c1-c1nnnn1C1CC1C
InChIInChI=1S/C13H17N5O/c1-3-19-11-6-4-5-9(14)12(11)13-15-16-17-18(13)10-7-8(10)2/h4-6,8,10H,3,7,14H2,1-2H3
InChIKeyWLJJOXZEQPLBMD-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
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-ethoxy-2-[1-(2-methylcyclopropyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-ethoxy-2-[1-(2-methylcyclopropyl)tetrazol-5-yl]aniline (CID 81414886) is 3-ethoxy-2-[1-(2-methylcyclopropyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-ethoxy-2-[1-(2-methylcyclopropyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-ethoxy-2-[1-(2-methylcyclopropyl)tetrazol-5-yl]aniline is CCOc1cccc(N)c1-c1nnnn1C1CC1C.
What is the InChIKey of 3-ethoxy-2-[1-(2-methylcyclopropyl)tetrazol-5-yl]aniline?
The InChIKey is WLJJOXZEQPLBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-3-19-11-6-4-5-9(14)12(11)13-15-16-17-18(13)10-7-8(10)2/h4-6,8,10H,3,7,14H2,1-2H3.
What are the key properties of 3-ethoxy-2-[1-(2-methylcyclopropyl)tetrazol-5-yl]aniline?
3-ethoxy-2-[1-(2-methylcyclopropyl)tetrazol-5-yl]aniline has a molecular weight of 259.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[1-(2-methylcyclopropyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 81414886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).