2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol

C13H18O3 — CID 116930737

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol
SMILESCCC(CO)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18O3/c1-2-10(9-14)7-11-3-4-12-13(8-11)16-6-5-15-12/h3-4,8,10,14H,2,5-7,9H2,1H3
InChIKeyYZLNRXLRFNFBCI-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.02
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol (PubChem CID 116930737) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol
PubChem CID116930737
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol
SMILESCCC(CO)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18O3/c1-2-10(9-14)7-11-3-4-12-13(8-11)16-6-5-15-12/h3-4,8,10,14H,2,5-7,9H2,1H3
InChIKeyYZLNRXLRFNFBCI-UHFFFAOYSA-N
XLogP2.02
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol
CID 116998259
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
(2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol
CID 151168520
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
2-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]butan-1-ol
CID 115250940
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropan-2-amine
CID 82262479
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid
CID 82116705
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylpropan-2-amine
CID 95419422
12,45-bis(2-ethylhexyl)-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene
CID 131884710
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol (CID 116930737) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol is CCC(CO)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol?
The InChIKey is YZLNRXLRFNFBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-10(9-14)7-11-3-4-12-13(8-11)16-6-5-15-12/h3-4,8,10,14H,2,5-7,9H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol?
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol has a molecular weight of 222.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol is sourced from PubChem (CID 116930737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).