2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide

C13H17BrN2O3 — CID 43702346

IUPAC2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C13H17BrN2O3/c1-7(2)12(15)13(17)16-9-6-11-10(5-8(9)14)18-3-4-19-11/h5-7,12H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyOSDBFRRKYACGGL-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.14
Rot. Bonds3

About 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide

2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide (PubChem CID 43702346) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide
PubChem CID43702346
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C13H17BrN2O3/c1-7(2)12(15)13(17)16-9-6-11-10(5-8(9)14)18-3-4-19-11/h5-7,12H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyOSDBFRRKYACGGL-UHFFFAOYSA-N
XLogP2.14
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide
CID 61172298
2-bromo-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
CID 107903641
(2R)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentanamide
CID 104902736
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide
CID 43702364
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
CID 60852954
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pentan-2-ylurea
CID 47132810
2-amino-N-(2,5-dibromophenyl)-3-methylbutanamide
CID 43714180
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-diphenylacetamide
CID 2567069
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-hydroxypentanamide
CID 79200507
(2S)-2-amino-N-(2-bromo-5-chlorophenyl)-3-methylbutanamide
CID 81271294
N-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 43011577
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea
CID 47198970

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide?
The IUPAC name of 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide (CID 43702346) is 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide?
The canonical SMILES for 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide is CC(C)C(N)C(=O)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide?
The InChIKey is OSDBFRRKYACGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-7(2)12(15)13(17)16-9-6-11-10(5-8(9)14)18-3-4-19-11/h5-7,12H,3-4,15H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide?
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide has a molecular weight of 329.19 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide is sourced from PubChem (CID 43702346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).