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

C12H17NO3 — CID 65332857

IUPAC4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1)C(C)(C)O
InChIInChI=1S/C12H17NO3/c1-8(12(2,3)16)13-10-6-4-9(5-7-10)11(14)15/h4-8,13,16H,1-3H3,(H,14,15)
InChIKeyHMQORJLGSKWBJM-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.96
Rot. Bonds4

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

4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid (PubChem CID 65332857) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
PubChem CID65332857
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1)C(C)(C)O
InChIInChI=1S/C12H17NO3/c1-8(12(2,3)16)13-10-6-4-9(5-7-10)11(14)15/h4-8,13,16H,1-3H3,(H,14,15)
InChIKeyHMQORJLGSKWBJM-UHFFFAOYSA-N
XLogP1.96
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1R)-1-carboxyethyl]amino]benzoic acid
CID 45089845
4-(1,1-difluoropropan-2-ylamino)benzoic acid
CID 102868222
4-(1-aminopropan-2-ylamino)benzoic acid
CID 103387752
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid
CID 107705412
4-(2,3-dimethylbutylamino)benzoic acid
CID 64599150
3-(3,4-dichloroanilino)-2-methylbutan-2-ol
CID 65333174
4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid
CID 15508802
2-methyl-3-[(2-phenylpyrimidin-5-yl)amino]butan-2-ol
CID 65337926
5-[(3-hydroxy-3-methylbutan-2-yl)amino]-2-methylphenol
CID 107700569
1-(1-hydroxyethylamino)ethanol;terephthalic acid
CID 175260616
2-methyl-3-[(6-methylsulfonyl-3-pyridinyl)amino]butan-2-ol
CID 65338019

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid?
The IUPAC name of 4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid (CID 65332857) is 4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid is CC(Nc1ccc(C(=O)O)cc1)C(C)(C)O.
What is the InChIKey of 4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid?
The InChIKey is HMQORJLGSKWBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(12(2,3)16)13-10-6-4-9(5-7-10)11(14)15/h4-8,13,16H,1-3H3,(H,14,15).
What are the key properties of 4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid?
4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid is sourced from PubChem (CID 65332857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).