4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-ethyltriazole

C16H21N3O2 — CID 112717193

IUPAC4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-ethyltriazole
SMILESCCC(Cc1cn(CC)nn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21N3O2/c1-3-12(9-14-11-19(4-2)18-17-14)13-5-6-15-16(10-13)21-8-7-20-15/h5-6,10-12H,3-4,7-9H2,1-2H3
InChIKeyNJSITPMAFLSSJN-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.81
Rot. Bonds5

About 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-ethyltriazole

4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-ethyltriazole (PubChem CID 112717193) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-ethyltriazole.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-ethyltriazole
PubChem CID112717193
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-ethyltriazole
SMILESCCC(Cc1cn(CC)nn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21N3O2/c1-3-12(9-14-11-19(4-2)18-17-14)13-5-6-15-16(10-13)21-8-7-20-15/h5-6,10-12H,3-4,7-9H2,1-2H3
InChIKeyNJSITPMAFLSSJN-UHFFFAOYSA-N
XLogP2.81
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(3-tert-butyl-4-methylphenyl)butyl]-1-ethyltriazole
CID 112719294
4-[1-(1-ethyltriazol-4-yl)butan-2-yl]-2-(hydroxymethyl)phenol
CID 112717061
6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 82081024
6-[(Z)-oct-5-en-3-yl]-2,3-dihydro-1,4-benzodioxine
CID 83922168
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299
4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-ethyltriazole
CID 112717208
4-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 83922100
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
6-(1-chloropropyl)-2,3-dihydro-1,4-benzodioxine
CID 61083741
4-[2-(4-ethoxy-2-ethylphenyl)butyl]-1-ethyltriazole
CID 112719520
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-1-amine
CID 70125618

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-ethyltriazole?
The IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-ethyltriazole (CID 112717193) is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-ethyltriazole.
What is the SMILES notation for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-ethyltriazole?
The canonical SMILES for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-ethyltriazole is CCC(Cc1cn(CC)nn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-ethyltriazole?
The InChIKey is NJSITPMAFLSSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-12(9-14-11-19(4-2)18-17-14)13-5-6-15-16(10-13)21-8-7-20-15/h5-6,10-12H,3-4,7-9H2,1-2H3.
What are the key properties of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-ethyltriazole?
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-ethyltriazole has a molecular weight of 287.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-ethyltriazole is sourced from PubChem (CID 112717193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).