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

C13H19NO3 — CID 115363246

IUPAC4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid
SMILESCc1cc(NCC(C)(C)CO)ccc1C(=O)O
InChIInChI=1S/C13H19NO3/c1-9-6-10(4-5-11(9)12(16)17)14-7-13(2,3)8-15/h4-6,14-15H,7-8H2,1-3H3,(H,16,17)
InChIKeyYULLIXWGTLWJPI-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.12
Rot. Bonds5

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

4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid (PubChem CID 115363246) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid
PubChem CID115363246
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid
SMILESCc1cc(NCC(C)(C)CO)ccc1C(=O)O
InChIInChI=1S/C13H19NO3/c1-9-6-10(4-5-11(9)12(16)17)14-7-13(2,3)8-15/h4-6,14-15H,7-8H2,1-3H3,(H,16,17)
InChIKeyYULLIXWGTLWJPI-UHFFFAOYSA-N
XLogP2.12
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid
CID 115358128
2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 81281565
2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid
CID 106329957
4-(2,2-difluoroethylamino)-2-methylbenzoic acid
CID 115408718
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid
CID 115455537
4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
CID 81281888
3-(3-amino-4-methylanilino)-2,2-dimethylpropan-1-ol
CID 115358124
2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102906578
2-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 107282368
2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid
CID 114150322
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methylbenzoic acid
CID 106190045
2-methyl-4-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106339855

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid (CID 115363246) is 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid is Cc1cc(NCC(C)(C)CO)ccc1C(=O)O.
What is the InChIKey of 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid?
The InChIKey is YULLIXWGTLWJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-6-10(4-5-11(9)12(16)17)14-7-13(2,3)8-15/h4-6,14-15H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid?
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 115363246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).