2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid

C12H16ClNO3 — CID 79245176

IUPAC2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
SMILESCC(C)C(CO)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H16ClNO3/c1-7(2)11(6-15)14-8-3-4-9(12(16)17)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3,(H,16,17)
InChIKeyRWWXXWMCXBDCAZ-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.47
Rot. Bonds5

About 2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid

2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid (PubChem CID 79245176) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
PubChem CID79245176
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
SMILESCC(C)C(CO)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H16ClNO3/c1-7(2)11(6-15)14-8-3-4-9(12(16)17)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3,(H,16,17)
InChIKeyRWWXXWMCXBDCAZ-UHFFFAOYSA-N
XLogP2.47
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 79245507
2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid
CID 62945460
2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid
CID 10249913
2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid
CID 62945610
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-2-carboxylic acid
CID 79250554
2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61398725
3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245289
2-chloro-4-(dicyclopropylmethylamino)benzoic acid
CID 62945756
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid
CID 61399074
2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid
CID 114009467

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid (CID 79245176) is 2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid is CC(C)C(CO)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid?
The InChIKey is RWWXXWMCXBDCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-7(2)11(6-15)14-8-3-4-9(12(16)17)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid?
2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid is sourced from PubChem (CID 79245176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).