1-[2-(2-azidoethoxy)ethoxymethyl]-4-ethylbenzene

C13H19N3O2 — CID 174194678

IUPAC1-[2-(2-azidoethoxy)ethoxymethyl]-4-ethylbenzene
SMILESCCc1ccc(COCCOCCN=[N+]=[N-])cc1
InChIInChI=1S/C13H19N3O2/c1-2-12-3-5-13(6-4-12)11-18-10-9-17-8-7-15-16-14/h3-6H,2,7-11H2,1H3
InChIKeyRDGVPDOMVFMYIW-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.09
Rot. Bonds9

About 1-[2-(2-azidoethoxy)ethoxymethyl]-4-ethylbenzene

1-[2-(2-azidoethoxy)ethoxymethyl]-4-ethylbenzene (PubChem CID 174194678) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[2-(2-azidoethoxy)ethoxymethyl]-4-ethylbenzene.

Molecular Properties

Compound Name1-[2-(2-azidoethoxy)ethoxymethyl]-4-ethylbenzene
PubChem CID174194678
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-[2-(2-azidoethoxy)ethoxymethyl]-4-ethylbenzene
SMILESCCc1ccc(COCCOCCN=[N+]=[N-])cc1
InChIInChI=1S/C13H19N3O2/c1-2-12-3-5-13(6-4-12)11-18-10-9-17-8-7-15-16-14/h3-6H,2,7-11H2,1H3
InChIKeyRDGVPDOMVFMYIW-UHFFFAOYSA-N
XLogP3.09
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-azidoethoxy)ethoxymethyl]-4-ethylbenzene?
The IUPAC name of 1-[2-(2-azidoethoxy)ethoxymethyl]-4-ethylbenzene (CID 174194678) is 1-[2-(2-azidoethoxy)ethoxymethyl]-4-ethylbenzene.
What is the SMILES notation for 1-[2-(2-azidoethoxy)ethoxymethyl]-4-ethylbenzene?
The canonical SMILES for 1-[2-(2-azidoethoxy)ethoxymethyl]-4-ethylbenzene is CCc1ccc(COCCOCCN=[N+]=[N-])cc1.
What is the InChIKey of 1-[2-(2-azidoethoxy)ethoxymethyl]-4-ethylbenzene?
The InChIKey is RDGVPDOMVFMYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-12-3-5-13(6-4-12)11-18-10-9-17-8-7-15-16-14/h3-6H,2,7-11H2,1H3.
What are the key properties of 1-[2-(2-azidoethoxy)ethoxymethyl]-4-ethylbenzene?
1-[2-(2-azidoethoxy)ethoxymethyl]-4-ethylbenzene has a molecular weight of 249.31 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-azidoethoxy)ethoxymethyl]-4-ethylbenzene is sourced from PubChem (CID 174194678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).