3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid

C13H19NO4 — CID 20987555

IUPAC3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
SMILESCN(CCO)CCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO4/c1-14(7-8-15)6-3-9-18-12-5-2-4-11(10-12)13(16)17/h2,4-5,10,15H,3,6-9H2,1H3,(H,16,17)
InChIKeyLGOBDHHKLACJQM-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.08
Rot. Bonds8

About 3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid

3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid (PubChem CID 20987555) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
PubChem CID20987555
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
SMILESCN(CCO)CCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO4/c1-14(7-8-15)6-3-9-18-12-5-2-4-11(10-12)13(16)17/h2,4-5,10,15H,3,6-9H2,1H3,(H,16,17)
InChIKeyLGOBDHHKLACJQM-UHFFFAOYSA-N
XLogP1.08
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid
CID 63073190
3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid
CID 63067760
3-[[butyl(methyl)amino]methoxy]benzoic acid
CID 22684745
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
CID 166174882
3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid
CID 43532655
3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid
CID 79386793
3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 113426090
3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide
CID 107199816
3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid
CID 66127273
3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 43532634

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid?
The IUPAC name of 3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid (CID 20987555) is 3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid.
What is the SMILES notation for 3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid?
The canonical SMILES for 3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid is CN(CCO)CCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid?
The InChIKey is LGOBDHHKLACJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-14(7-8-15)6-3-9-18-12-5-2-4-11(10-12)13(16)17/h2,4-5,10,15H,3,6-9H2,1H3,(H,16,17).
What are the key properties of 3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid?
3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid is sourced from PubChem (CID 20987555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).