2-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]propanoic acid

C14H16BrNO3 — CID 65059790

IUPAC2-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(C)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C14H16BrNO3/c1-8(16(3)9(2)14(17)18)13-7-10-6-11(15)4-5-12(10)19-13/h4-9H,1-3H3,(H,17,18)
InChIKeyDDYQWURRQCKTAH-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.66
Rot. Bonds4

About 2-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]propanoic acid

2-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]propanoic acid (PubChem CID 65059790) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]propanoic acid
PubChem CID65059790
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name2-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(C)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C14H16BrNO3/c1-8(16(3)9(2)14(17)18)13-7-10-6-11(15)4-5-12(10)19-13/h4-9H,1-3H3,(H,17,18)
InChIKeyDDYQWURRQCKTAH-UHFFFAOYSA-N
XLogP3.66
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 65072256
1-(5-bromo-1-benzofuran-2-yl)ethanol
CID 11276522
5-bromo-2-(1-bromoethyl)-1-benzofuran
CID 43141444
[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl] acetate
CID 11358037
2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid
CID 43803086
SODIUM, 5-BROMO-BENZOFURAN-2-CARBOXYLATE
CID 126957561
1-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43104320
2-[methyl-(5-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 62627105
4-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]phenol
CID 43742780
1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one
CID 170859266
2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine
CID 113464991
3-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methylpropan-1-ol
CID 65036942

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]propanoic acid?
The IUPAC name of 2-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]propanoic acid (CID 65059790) is 2-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]propanoic acid?
The canonical SMILES for 2-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]propanoic acid is CC(C(=O)O)N(C)C(C)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 2-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]propanoic acid?
The InChIKey is DDYQWURRQCKTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-8(16(3)9(2)14(17)18)13-7-10-6-11(15)4-5-12(10)19-13/h4-9H,1-3H3,(H,17,18).
What are the key properties of 2-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]propanoic acid?
2-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]propanoic acid has a molecular weight of 326.19 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]propanoic acid is sourced from PubChem (CID 65059790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).