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

C9H11N5O — CID 82470087

IUPAC3-[2-(2H-tetrazol-5-yl)ethoxy]aniline
SMILESNc1cccc(OCCc2nn[nH]n2)c1
InChIInChI=1S/C9H11N5O/c10-7-2-1-3-8(6-7)15-5-4-9-11-13-14-12-9/h1-3,6H,4-5,10H2,(H,11,12,13,14)
InChIKeyNANMNASWJQWBSO-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.40
Rot. Bonds4

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

3-[2-(2H-tetrazol-5-yl)ethoxy]aniline (PubChem CID 82470087) has the molecular formula C9H11N5O and a molecular weight of 205.22 g/mol. Its IUPAC name is 3-[2-(2H-tetrazol-5-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-[2-(2H-tetrazol-5-yl)ethoxy]aniline
PubChem CID82470087
Molecular FormulaC9H11N5O
Molecular Weight205.22 g/mol
Exact Mass205.10
IUPAC Name3-[2-(2H-tetrazol-5-yl)ethoxy]aniline
SMILESNc1cccc(OCCc2nn[nH]n2)c1
InChIInChI=1S/C9H11N5O/c10-7-2-1-3-8(6-7)15-5-4-9-11-13-14-12-9/h1-3,6H,4-5,10H2,(H,11,12,13,14)
InChIKeyNANMNASWJQWBSO-UHFFFAOYSA-N
XLogP0.40
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(2H-tetrazol-5-yl)ethoxy]aniline?
The IUPAC name of 3-[2-(2H-tetrazol-5-yl)ethoxy]aniline (CID 82470087) is 3-[2-(2H-tetrazol-5-yl)ethoxy]aniline.
What is the SMILES notation for 3-[2-(2H-tetrazol-5-yl)ethoxy]aniline?
The canonical SMILES for 3-[2-(2H-tetrazol-5-yl)ethoxy]aniline is Nc1cccc(OCCc2nn[nH]n2)c1.
What is the InChIKey of 3-[2-(2H-tetrazol-5-yl)ethoxy]aniline?
The InChIKey is NANMNASWJQWBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O/c10-7-2-1-3-8(6-7)15-5-4-9-11-13-14-12-9/h1-3,6H,4-5,10H2,(H,11,12,13,14).
What are the key properties of 3-[2-(2H-tetrazol-5-yl)ethoxy]aniline?
3-[2-(2H-tetrazol-5-yl)ethoxy]aniline has a molecular weight of 205.22 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2H-tetrazol-5-yl)ethoxy]aniline is sourced from PubChem (CID 82470087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).