2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid

C13H17BrN2O4 — CID 115296972

IUPAC2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid
SMILESCN(CC(C)(C)O)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H17BrN2O4/c1-13(2,20)7-16(3)12(19)15-8-4-5-10(14)9(6-8)11(17)18/h4-6,20H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyYITGUXGTAGQASZ-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.38
Rot. Bonds4

About 2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid

2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid (PubChem CID 115296972) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid
PubChem CID115296972
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid
SMILESCN(CC(C)(C)O)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H17BrN2O4/c1-13(2,20)7-16(3)12(19)15-8-4-5-10(14)9(6-8)11(17)18/h4-6,20H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyYITGUXGTAGQASZ-UHFFFAOYSA-N
XLogP2.38
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid
CID 115296752
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296696
2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid
CID 115296982
2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113281206
2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
CID 115295714
3-[3-chloro-4-(dimethylamino)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 111926374
2-bromo-5-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid
CID 115296693
2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 115295599
2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296697
2-bromo-5-(pentanoylamino)benzoic acid
CID 115295715
3-[3-[(dimethylamino)methyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 111601451

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid?
The IUPAC name of 2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid (CID 115296972) is 2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid is CN(CC(C)(C)O)C(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid?
The InChIKey is YITGUXGTAGQASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-13(2,20)7-16(3)12(19)15-8-4-5-10(14)9(6-8)11(17)18/h4-6,20H,7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid?
2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid is sourced from PubChem (CID 115296972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).