3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one

C13H17NO3 — CID 116612294

IUPAC3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one
SMILESCC(N)C(C)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO3/c1-8(9(2)14)13(15)10-3-4-11-12(7-10)17-6-5-16-11/h3-4,7-9H,5-6,14H2,1-2H3
InChIKeyVMOSVIDSCREKTO-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.62
Rot. Bonds3

About 3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one

3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one (PubChem CID 116612294) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one
PubChem CID116612294
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one
SMILESCC(N)C(C)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO3/c1-8(9(2)14)13(15)10-3-4-11-12(7-10)17-6-5-16-11/h3-4,7-9H,5-6,14H2,1-2H3
InChIKeyVMOSVIDSCREKTO-UHFFFAOYSA-N
XLogP1.62
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413998
(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 7353989
ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
CID 97035578
2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutan-1-one
CID 82254705
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one
CID 114873952
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one
CID 103453009
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 116863830
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one
CID 116606661
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid
CID 116924158
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylbutylamino)propan-1-one
CID 82100615

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one?
The IUPAC name of 3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one (CID 116612294) is 3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one?
The canonical SMILES for 3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one is CC(N)C(C)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one?
The InChIKey is VMOSVIDSCREKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(9(2)14)13(15)10-3-4-11-12(7-10)17-6-5-16-11/h3-4,7-9H,5-6,14H2,1-2H3.
What are the key properties of 3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one?
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one has a molecular weight of 235.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one is sourced from PubChem (CID 116612294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).