3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid

C13H19NO4 — CID 113426090

IUPAC3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
SMILESCC(CO)N(C)CCOc1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO4/c1-10(9-15)14(2)6-7-18-12-5-3-4-11(8-12)13(16)17/h3-5,8,10,15H,6-7,9H2,1-2H3,(H,16,17)
InChIKeyUYQIKEHKLWWZAC-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.08
Rot. Bonds7

About 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid

3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid (PubChem CID 113426090) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
PubChem CID113426090
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
SMILESCC(CO)N(C)CCOc1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO4/c1-10(9-15)14(2)6-7-18-12-5-3-4-11(8-12)13(16)17/h3-5,8,10,15H,6-7,9H2,1-2H3,(H,16,17)
InChIKeyUYQIKEHKLWWZAC-UHFFFAOYSA-N
XLogP1.08
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 43532634
3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid
CID 63067760
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
CID 22682901
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid
CID 43532655
3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
CID 20987555
3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid
CID 79386793
2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol
CID 104553956
3-[2-[1-cyanopropan-2-yl(methyl)amino]ethoxy]benzohydrazide
CID 63583349
2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 104552539
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid (CID 113426090) is 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid is CC(CO)N(C)CCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid?
The InChIKey is UYQIKEHKLWWZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-10(9-15)14(2)6-7-18-12-5-3-4-11(8-12)13(16)17/h3-5,8,10,15H,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid?
3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 113426090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).