3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid

C11H14BrNO4 — CID 82801431

IUPAC3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
SMILESCC(CO)(CO)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C11H14BrNO4/c1-11(5-14,6-15)13-9-3-2-7(10(16)17)4-8(9)12/h2-4,13-15H,5-6H2,1H3,(H,16,17)
InChIKeyBQNCNSCCJJACDP-UHFFFAOYSA-N
MW304.14 g/mol
LogP1.30
Rot. Bonds5

About 3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid

3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid (PubChem CID 82801431) has the molecular formula C11H14BrNO4 and a molecular weight of 304.14 g/mol. Its IUPAC name is 3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
PubChem CID82801431
Molecular FormulaC11H14BrNO4
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Name3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
SMILESCC(CO)(CO)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C11H14BrNO4/c1-11(5-14,6-15)13-9-3-2-7(10(16)17)4-8(9)12/h2-4,13-15H,5-6H2,1H3,(H,16,17)
InChIKeyBQNCNSCCJJACDP-UHFFFAOYSA-N
XLogP1.30
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294
3-bromo-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197899
3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900797
3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 102823266
3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid
CID 82801190
3-bromo-4-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 82801091
3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid
CID 82800889
3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
CID 82801637
3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
CID 82801807
3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid
CID 82800454
3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
CID 114957587

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid?
The IUPAC name of 3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid (CID 82801431) is 3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid is CC(CO)(CO)Nc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid?
The InChIKey is BQNCNSCCJJACDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4/c1-11(5-14,6-15)13-9-3-2-7(10(16)17)4-8(9)12/h2-4,13-15H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid?
3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid has a molecular weight of 304.14 g/mol, XLogP of 1.30, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid is sourced from PubChem (CID 82801431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).