2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid

C13H14BrNO3 — CID 43803086

IUPAC2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid
SMILESCN(C)C(C)(C(=O)O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C13H14BrNO3/c1-13(12(16)17,15(2)3)11-7-8-6-9(14)4-5-10(8)18-11/h4-7H,1-3H3,(H,16,17)
InChIKeyMBCMBVWRVUAYOD-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.06
Rot. Bonds3

About 2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid

2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid (PubChem CID 43803086) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid.

Molecular Properties

Compound Name2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid
PubChem CID43803086
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid
SMILESCN(C)C(C)(C(=O)O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C13H14BrNO3/c1-13(12(16)17,15(2)3)11-7-8-6-9(14)4-5-10(8)18-11/h4-7H,1-3H3,(H,16,17)
InChIKeyMBCMBVWRVUAYOD-UHFFFAOYSA-N
XLogP3.06
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate
CID 54918457
SODIUM, 5-BROMO-BENZOFURAN-2-CARBOXYLATE
CID 126957561
2-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]propanoic acid
CID 65059790
2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid
CID 119198892
(6-bromo-3-carbamoylchromen-2-ylidene)azanium
CID 40541342
1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one
CID 170859266
3-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 65072256
ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate
CID 62365474
1-(5-bromo-1-benzofuran-2-yl)-2,2,2-trifluoroethanone
CID 71301977
5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethynyl]-1-benzofuran
CID 18624240
4-(6-bromo-2-oxochromen-3-yl)benzoic acid
CID 907410
1-(4-bromophenyl)-1-(5-chloro-1-benzofuran-2-yl)ethanol
CID 114723015

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid?
The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid (CID 43803086) is 2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid.
What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid?
The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid is CN(C)C(C)(C(=O)O)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid?
The InChIKey is MBCMBVWRVUAYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-13(12(16)17,15(2)3)11-7-8-6-9(14)4-5-10(8)18-11/h4-7H,1-3H3,(H,16,17).
What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid?
2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid has a molecular weight of 312.16 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid is sourced from PubChem (CID 43803086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).