4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid

C12H17NO4 — CID 107865961

IUPAC4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid
SMILESCCC(CO)(CO)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO4/c1-2-12(7-14,8-15)13-10-5-3-9(4-6-10)11(16)17/h3-6,13-15H,2,7-8H2,1H3,(H,16,17)
InChIKeyAHBBBOOFSIGSLC-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.93
Rot. Bonds6

About 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid

4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid (PubChem CID 107865961) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid
PubChem CID107865961
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid
SMILESCCC(CO)(CO)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO4/c1-2-12(7-14,8-15)13-10-5-3-9(4-6-10)11(16)17/h3-6,13-15H,2,7-8H2,1H3,(H,16,17)
InChIKeyAHBBBOOFSIGSLC-UHFFFAOYSA-N
XLogP0.93
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-anilino-2-ethylbutan-1-ol
CID 61046791
3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid
CID 107866980
2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol
CID 103738506
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 107866294
4-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethoxy]benzoic acid
CID 103249066
bis(4-(ethylamino)benzoic acid);propane-1,3-diol
CID 175444404
N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 55209778
2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
CID 107865829
sodium 4-(hydroxymethylamino)benzoic acid
CID 54612470
propanoic acid;terephthalic acid
CID 158352815
4-[2-(4-ethylphenyl)hydrazinyl]benzoic acid
CID 175195414
5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile
CID 107865834

Frequently Asked Questions

What is the IUPAC name of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid (CID 107865961) is 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid is CCC(CO)(CO)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid?
The InChIKey is AHBBBOOFSIGSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-12(7-14,8-15)13-10-5-3-9(4-6-10)11(16)17/h3-6,13-15H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid?
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.93, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid is sourced from PubChem (CID 107865961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).