1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one

C15H21NO4 — CID 82100616

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
SMILESCC(NC(C)(C)CO)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21NO4/c1-10(16-15(2,3)9-17)14(18)11-4-5-12-13(8-11)20-7-6-19-12/h4-5,8,10,16-17H,6-7,9H2,1-3H3
InChIKeyUCACSTBMNRCAEL-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.39
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one (PubChem CID 82100616) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
PubChem CID82100616
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
SMILESCC(NC(C)(C)CO)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21NO4/c1-10(16-15(2,3)9-17)14(18)11-4-5-12-13(8-11)20-7-6-19-12/h4-5,8,10,16-17H,6-7,9H2,1-3H3
InChIKeyUCACSTBMNRCAEL-UHFFFAOYSA-N
XLogP1.39
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one with MolForge

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Related Compounds

1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
CID 82261274
1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
CID 132988641
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylbutylamino)propan-1-one
CID 82100615
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one
CID 82100610
2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 82100587
1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one
CID 167488987
(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 7353989
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one
CID 103453009
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413998
2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutan-1-one
CID 82254705
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one
CID 116612294

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one (CID 82100616) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one is CC(NC(C)(C)CO)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one?
The InChIKey is UCACSTBMNRCAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(16-15(2,3)9-17)14(18)11-4-5-12-13(8-11)20-7-6-19-12/h4-5,8,10,16-17H,6-7,9H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one has a molecular weight of 279.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one is sourced from PubChem (CID 82100616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).