1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one

C15H21NO4 — CID 82100610

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one
SMILESCCC(CO)NC(C)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21NO4/c1-3-12(9-17)16-10(2)15(18)11-4-5-13-14(8-11)20-7-6-19-13/h4-5,8,10,12,16-17H,3,6-7,9H2,1-2H3
InChIKeyPQKAFDRPYIDGIN-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.39
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one (PubChem CID 82100610) 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-hydroxybutan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one
PubChem CID82100610
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one
SMILESCCC(CO)NC(C)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21NO4/c1-3-12(9-17)16-10(2)15(18)11-4-5-13-14(8-11)20-7-6-19-13/h4-5,8,10,12,16-17H,3,6-7,9H2,1-2H3
InChIKeyPQKAFDRPYIDGIN-UHFFFAOYSA-N
XLogP1.39
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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-hydroxybutan-2-ylamino)propan-1-one with MolForge

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Related Compounds

N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 93033648
2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 82100587
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
CID 82100616
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one
CID 103453009
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylbutylamino)propan-1-one
CID 82100615
2-(1-hydroxybutan-2-ylamino)-1-phenylpropan-1-one
CID 82100066
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one
CID 114873952
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid
CID 61173425
2-(1-hydroxybutan-2-ylamino)-1-(4-methoxy-3-methylphenyl)propan-1-one
CID 82100693
(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 7353989
CID 174080879
CID 174080879

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one (CID 82100610) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one is CCC(CO)NC(C)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one?
The InChIKey is PQKAFDRPYIDGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-12(9-17)16-10(2)15(18)11-4-5-13-14(8-11)20-7-6-19-13/h4-5,8,10,12,16-17H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one has a molecular weight of 279.34 g/mol, XLogP of 1.39, 6 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-hydroxybutan-2-ylamino)propan-1-one is sourced from PubChem (CID 82100610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).