4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol

C14H21NO3 — CID 106840592

IUPAC4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol
SMILESCC(NCCCCO)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO3/c1-11(15-6-2-3-7-16)12-4-5-13-14(10-12)18-9-8-17-13/h4-5,10-11,15-16H,2-3,6-9H2,1H3
InChIKeyAHHWAWWJKMTZEF-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.88
Rot. Bonds6

About 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol

4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol (PubChem CID 106840592) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol
PubChem CID106840592
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol
SMILESCC(NCCCCO)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO3/c1-11(15-6-2-3-7-16)12-4-5-13-14(10-12)18-9-8-17-13/h4-5,10-11,15-16H,2-3,6-9H2,1H3
InChIKeyAHHWAWWJKMTZEF-UHFFFAOYSA-N
XLogP1.88
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43195767
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol
CID 82313558
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-methylbutan-1-ol
CID 66089700
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethenoxypropan-1-amine
CID 43207293
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81411928
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylsulfanylbutan-1-amine
CID 115716126
N-(2-butoxyethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 61169295
N-(2-cyclopentylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 60920129
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 62586070
[5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]methyl]furan-2-yl]methanol
CID 64579003

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol?
The IUPAC name of 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol (CID 106840592) is 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol.
What is the SMILES notation for 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol?
The canonical SMILES for 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol is CC(NCCCCO)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol?
The InChIKey is AHHWAWWJKMTZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11(15-6-2-3-7-16)12-4-5-13-14(10-12)18-9-8-17-13/h4-5,10-11,15-16H,2-3,6-9H2,1H3.
What are the key properties of 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol?
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol has a molecular weight of 251.33 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol is sourced from PubChem (CID 106840592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).