ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate

C13H16BrNO4 — CID 60810649

IUPACethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate
SMILESCCOC(=O)CNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H16BrNO4/c1-2-17-12(16)8-15-7-9-5-10(14)13-11(6-9)18-3-4-19-13/h5-6,15H,2-4,7-8H2,1H3
InChIKeyRYCUZHVVWHKXBC-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.87
Rot. Bonds5

About ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate

ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate (PubChem CID 60810649) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate
PubChem CID60810649
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Nameethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate
SMILESCCOC(=O)CNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H16BrNO4/c1-2-17-12(16)8-15-7-9-5-10(14)13-11(6-9)18-3-4-19-13/h5-6,15H,2-4,7-8H2,1H3
InChIKeyRYCUZHVVWHKXBC-UHFFFAOYSA-N
XLogP1.87
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-ethyl-N-methylacetamide
CID 104923422
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43553153
methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 43723662
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 54959722
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634716
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701
N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide
CID 43326850
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide
CID 115676613
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103460388
N-[2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]methanesulfonamide
CID 43326779
3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid
CID 43326860

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate?
The IUPAC name of ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate (CID 60810649) is ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate?
The canonical SMILES for ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate is CCOC(=O)CNCc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate?
The InChIKey is RYCUZHVVWHKXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-2-17-12(16)8-15-7-9-5-10(14)13-11(6-9)18-3-4-19-13/h5-6,15H,2-4,7-8H2,1H3.
What are the key properties of ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate?
ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate has a molecular weight of 330.18 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate is sourced from PubChem (CID 60810649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).