1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol

C13H18O3 — CID 65351243

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol
SMILESCC(C)CC(O)C1COc2ccccc2O1
InChIInChI=1S/C13H18O3/c1-9(2)7-10(14)13-8-15-11-5-3-4-6-12(11)16-13/h3-6,9-10,13-14H,7-8H2,1-2H3
InChIKeyBWQSAAXUYWTDOC-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.23
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol (PubChem CID 65351243) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol
PubChem CID65351243
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol
SMILESCC(C)CC(O)C1COc2ccccc2O1
InChIInChI=1S/C13H18O3/c1-9(2)7-10(14)13-8-15-11-5-3-4-6-12(11)16-13/h3-6,9-10,13-14H,7-8H2,1-2H3
InChIKeyBWQSAAXUYWTDOC-UHFFFAOYSA-N
XLogP2.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-amino-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanol
CID 22819017
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]ethanol
CID 12855736
1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol
CID 65350923
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methylpentan-1-ol
CID 114013464
3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 91622126
2-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol
CID 65351028
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol
CID 26138
(1R)-2-(butylamino)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanol
CID 125480076
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol
CID 26139
[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium
CID 7302162
(2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol
CID 124776136

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol (CID 65351243) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol is CC(C)CC(O)C1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol?
The InChIKey is BWQSAAXUYWTDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)7-10(14)13-8-15-11-5-3-4-6-12(11)16-13/h3-6,9-10,13-14H,7-8H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol has a molecular weight of 222.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol is sourced from PubChem (CID 65351243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).