3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid

C11H14BrNO3 — CID 102822854

IUPAC3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid
SMILESCOCCN(C)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C11H14BrNO3/c1-13(3-4-16-2)10-6-8(11(14)15)5-9(12)7-10/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyWOMDXCQQNPUDNK-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.23
Rot. Bonds5

About 3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid

3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid (PubChem CID 102822854) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid
PubChem CID102822854
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid
SMILESCOCCN(C)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C11H14BrNO3/c1-13(3-4-16-2)10-6-8(11(14)15)5-9(12)7-10/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyWOMDXCQQNPUDNK-UHFFFAOYSA-N
XLogP2.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid
CID 102822921
3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid
CID 102822850
3-bromo-5-[butyl(methyl)amino]benzoic acid
CID 102822651
3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
CID 102822811
3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid
CID 102822866
3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid
CID 102823254
3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid
CID 102823249
3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 102822872
3-bromo-5-(N,3-dimethylanilino)benzoic acid
CID 102822791
4-[2-methoxyethyl(methyl)amino]-2-methylbenzoic acid
CID 62135793
2-[2-methoxyethyl(methyl)amino]-6-propan-2-ylpyridine-4-carboxylic acid
CID 113380189
3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103406961

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid?
The IUPAC name of 3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid (CID 102822854) is 3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid is COCCN(C)c1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid?
The InChIKey is WOMDXCQQNPUDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-13(3-4-16-2)10-6-8(11(14)15)5-9(12)7-10/h5-7H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid?
3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid has a molecular weight of 288.14 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid is sourced from PubChem (CID 102822854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).