4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid

C12H17NO4 — CID 66170449

IUPAC4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid
SMILESCC(O)(CO)CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO4/c1-12(17,8-14)7-13-6-9-2-4-10(5-3-9)11(15)16/h2-5,13-14,17H,6-8H2,1H3,(H,15,16)
InChIKeyUOQLFGDCWPJBKR-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.22
Rot. Bonds6

About 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid

4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid (PubChem CID 66170449) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid
PubChem CID66170449
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid
SMILESCC(O)(CO)CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO4/c1-12(17,8-14)7-13-6-9-2-4-10(5-3-9)11(15)16/h2-5,13-14,17H,6-8H2,1H3,(H,15,16)
InChIKeyUOQLFGDCWPJBKR-UHFFFAOYSA-N
XLogP0.22
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 ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 103256025
2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol
CID 66171306
4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride
CID 17157155
3-[(3,4-dichlorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66170447
3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66170453
4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]benzoic acid
CID 122030002
4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid
CID 107249964
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-N-methylbenzamide
CID 81414423
4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]benzamide
CID 103839007
methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate
CID 106700192
4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid
CID 122031703

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid (CID 66170449) is 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid is CC(O)(CO)CNCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid?
The InChIKey is UOQLFGDCWPJBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(17,8-14)7-13-6-9-2-4-10(5-3-9)11(15)16/h2-5,13-14,17H,6-8H2,1H3,(H,15,16).
What are the key properties of 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid?
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid is sourced from PubChem (CID 66170449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).