1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one

C14H19NO3 — CID 12538037

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
SMILESCN(C)CCCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO3/c1-15(2)7-3-4-12(16)11-5-6-13-14(10-11)18-9-8-17-13/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyYZHTVZLBWJTAJV-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.98
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one (PubChem CID 12538037) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
PubChem CID12538037
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
SMILESCN(C)CCCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO3/c1-15(2)7-3-4-12(16)11-5-6-13-14(10-11)18-9-8-17-13/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyYZHTVZLBWJTAJV-UHFFFAOYSA-N
XLogP1.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one
CID 116551530
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid
CID 14930644
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N,N-dipropylbutanamide
CID 110344425
1-(4-acetylpiperazin-1-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-dione
CID 110344524
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3457414
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one
CID 171976461
2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride
CID 21228916

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one (CID 12538037) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one is CN(C)CCCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one?
The InChIKey is YZHTVZLBWJTAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-15(2)7-3-4-12(16)11-5-6-13-14(10-11)18-9-8-17-13/h5-6,10H,3-4,7-9H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one has a molecular weight of 249.31 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one is sourced from PubChem (CID 12538037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).