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

C12H16ClNO3 — CID 79245289

IUPAC3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
SMILESCC(C)C(CO)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO3/c1-7(2)11(6-15)14-10-4-3-8(12(16)17)5-9(10)13/h3-5,7,11,14-15H,6H2,1-2H3,(H,16,17)
InChIKeyKSEWUWBIPSOXGF-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.47
Rot. Bonds5

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

3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid (PubChem CID 79245289) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
PubChem CID79245289
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
SMILESCC(C)C(CO)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO3/c1-7(2)11(6-15)14-10-4-3-8(12(16)17)5-9(10)13/h3-5,7,11,14-15H,6H2,1-2H3,(H,16,17)
InChIKeyKSEWUWBIPSOXGF-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-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid
CID 79250551
3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid
CID 79245827
3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid
CID 63088614
(2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol
CID 79248045
3-chloro-4-(pentan-3-ylamino)benzoic acid
CID 63087281
3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64642114
3-chloro-4-(1-phenylethylamino)benzoic acid
CID 63088121
2-(2-chloro-4-methoxyanilino)-3-methylbutan-1-ol
CID 115137311
3-chloro-4-(hexan-2-ylamino)benzoic acid
CID 55223457
5-chloro-6-[(1-hydroxy-3-methylbutan-2-yl)amino]pyridine-3-carboxylic acid
CID 79249861
3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 63087477
3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid
CID 63995015

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid (CID 79245289) is 3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid is CC(C)C(CO)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid?
The InChIKey is KSEWUWBIPSOXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-7(2)11(6-15)14-10-4-3-8(12(16)17)5-9(10)13/h3-5,7,11,14-15H,6H2,1-2H3,(H,16,17).
What are the key properties of 3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid?
3-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 3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid is sourced from PubChem (CID 79245289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).