4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid

C13H16BrNO4 — CID 114103812

IUPAC4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
SMILESCC(C)CNC(=O)COc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H16BrNO4/c1-8(2)6-15-12(16)7-19-11-5-9(13(17)18)3-4-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyLYONCGBPVARYIC-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.30
Rot. Bonds6

About 4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid

4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid (PubChem CID 114103812) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
PubChem CID114103812
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
SMILESCC(C)CNC(=O)COc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H16BrNO4/c1-8(2)6-15-12(16)7-19-11-5-9(13(17)18)3-4-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyLYONCGBPVARYIC-UHFFFAOYSA-N
XLogP2.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 45304092
5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 43216932
2-[4-(aminomethyl)-2-bromophenoxy]-N-(2-methylpropyl)acetamide
CID 55147518
4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 114103852
6-methyl-3-[2-(2-methylpropylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 79158684
2-(2-hydroxyphenoxy)-N-(2-methylpropyl)acetamide
CID 43087121
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
4-bromo-3-(methoxymethoxy)benzoic acid
CID 69238735
2-(2-amino-4-propanoylphenoxy)-N-(2-methylpropyl)acetamide
CID 82064208
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875890
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 45447500

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid (CID 114103812) is 4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid is CC(C)CNC(=O)COc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid?
The InChIKey is LYONCGBPVARYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-8(2)6-15-12(16)7-19-11-5-9(13(17)18)3-4-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid?
4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 114103812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).