2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid

C12H14BrNO4 — CID 104541953

IUPAC2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid
SMILESNC(COCC(=O)O)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C12H14BrNO4/c13-8-3-7-1-2-18-12(7)9(4-8)10(14)5-17-6-11(15)16/h3-4,10H,1-2,5-6,14H2,(H,15,16)
InChIKeyTUUMIDCIYOIGGE-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.49
Rot. Bonds5

About 2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid

2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid (PubChem CID 104541953) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid
PubChem CID104541953
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid
SMILESNC(COCC(=O)O)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C12H14BrNO4/c13-8-3-7-1-2-18-12(7)9(4-8)10(14)5-17-6-11(15)16/h3-4,10H,1-2,5-6,14H2,(H,15,16)
InChIKeyTUUMIDCIYOIGGE-UHFFFAOYSA-N
XLogP1.49
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
CID 104541970
methyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate
CID 104541955
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methylbutan-1-amine
CID 104541441
ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate
CID 117484723
(1R)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)propan-1-ol
CID 104545355
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide
CID 61329946
3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one
CID 116594227
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2,2-difluoroethoxy)propan-1-ol
CID 103210444
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(3,5-dibromophenyl)methanol
CID 107980780
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-ethoxyphenyl)methanol
CID 104542962
5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543301

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid?
The IUPAC name of 2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid (CID 104541953) is 2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid?
The canonical SMILES for 2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid is NC(COCC(=O)O)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid?
The InChIKey is TUUMIDCIYOIGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c13-8-3-7-1-2-18-12(7)9(4-8)10(14)5-17-6-11(15)16/h3-4,10H,1-2,5-6,14H2,(H,15,16).
What are the key properties of 2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid?
2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid has a molecular weight of 316.15 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid is sourced from PubChem (CID 104541953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).