3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid

C13H16BrNO4 — CID 63050942

IUPAC3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
SMILESCC(C)NC(=O)CCOc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H16BrNO4/c1-8(2)15-12(16)5-6-19-11-4-3-9(13(17)18)7-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyJEHYLLNQLFEYOE-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.44
Rot. Bonds6

About 3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid

3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid (PubChem CID 63050942) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
PubChem CID63050942
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
SMILESCC(C)NC(=O)CCOc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H16BrNO4/c1-8(2)15-12(16)5-6-19-11-4-3-9(13(17)18)7-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyJEHYLLNQLFEYOE-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 62034237
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CID 45447500
4-(2-acetyloxyethoxy)-3-bromobenzoic acid
CID 123879601
3-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-propan-2-ylpropanamide
CID 55189402
4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
CID 62623223
3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide
CID 62624298
3-bromo-4-(2-cyclobutylethoxy)benzoic acid
CID 106206434
3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid
CID 54547953
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide
CID 83133367
3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide
CID 63044681
4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid
CID 62326859

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid?
The IUPAC name of 3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid (CID 63050942) is 3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid.
What is the SMILES notation for 3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid?
The canonical SMILES for 3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid is CC(C)NC(=O)CCOc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid?
The InChIKey is JEHYLLNQLFEYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-8(2)15-12(16)5-6-19-11-4-3-9(13(17)18)7-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid?
3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid is sourced from PubChem (CID 63050942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).