4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methylbenzoic acid

C14H21NO3 — CID 106190045

IUPAC4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methylbenzoic acid
SMILESCc1cc(NC(C)(C)C(C)(C)O)ccc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-9-8-10(6-7-11(9)12(16)17)15-13(2,3)14(4,5)18/h6-8,15,18H,1-5H3,(H,16,17)
InChIKeyLROCUNOAAXONQT-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.65
Rot. Bonds4

About 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methylbenzoic acid

4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methylbenzoic acid (PubChem CID 106190045) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methylbenzoic acid
PubChem CID106190045
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methylbenzoic acid
SMILESCc1cc(NC(C)(C)C(C)(C)O)ccc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-9-8-10(6-7-11(9)12(16)17)15-13(2,3)14(4,5)18/h6-8,15,18H,1-5H3,(H,16,17)
InChIKeyLROCUNOAAXONQT-UHFFFAOYSA-N
XLogP2.65
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid
CID 106329957
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid
CID 106190056
2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 81281565
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid
CID 115363246
4-(2,2-difluoroethylamino)-2-methylbenzoic acid
CID 115408718
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
CID 81281888
4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid
CID 107575463
4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid
CID 79812206
2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499677
2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102906578
4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 15943706

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methylbenzoic acid (CID 106190045) is 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methylbenzoic acid is Cc1cc(NC(C)(C)C(C)(C)O)ccc1C(=O)O.
What is the InChIKey of 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methylbenzoic acid?
The InChIKey is LROCUNOAAXONQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9-8-10(6-7-11(9)12(16)17)15-13(2,3)14(4,5)18/h6-8,15,18H,1-5H3,(H,16,17).
What are the key properties of 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methylbenzoic acid?
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methylbenzoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 106190045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).