3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid

C14H21NO4 — CID 79386793

IUPAC3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid
SMILESCN(CCOc1cccc(C(=O)O)c1)CC(C)(C)O
InChIInChI=1S/C14H21NO4/c1-14(2,18)10-15(3)7-8-19-12-6-4-5-11(9-12)13(16)17/h4-6,9,18H,7-8,10H2,1-3H3,(H,16,17)
InChIKeyAKRJEYJPXDXILU-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.47
Rot. Bonds7

About 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid

3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid (PubChem CID 79386793) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid
PubChem CID79386793
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid
SMILESCN(CCOc1cccc(C(=O)O)c1)CC(C)(C)O
InChIInChI=1S/C14H21NO4/c1-14(2,18)10-15(3)7-8-19-12-6-4-5-11(9-12)13(16)17/h4-6,9,18H,7-8,10H2,1-3H3,(H,16,17)
InChIKeyAKRJEYJPXDXILU-UHFFFAOYSA-N
XLogP1.47
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide
CID 79382237
3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid
CID 43532655
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
CID 20987555
3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 43532634
3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 113426090
3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
CID 22682901
3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
CID 166174882
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674
1-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-methylpropan-2-ol
CID 78927381
3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid
CID 63067760

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid (CID 79386793) is 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid is CN(CCOc1cccc(C(=O)O)c1)CC(C)(C)O.
What is the InChIKey of 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid?
The InChIKey is AKRJEYJPXDXILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,18)10-15(3)7-8-19-12-6-4-5-11(9-12)13(16)17/h4-6,9,18H,7-8,10H2,1-3H3,(H,16,17).
What are the key properties of 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid?
3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid has a molecular weight of 267.32 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid is sourced from PubChem (CID 79386793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).