4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid

C13H19NO5 — CID 103261463

IUPAC4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid
SMILESCC(CO)(CO)NCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO5/c1-13(8-15,9-16)14-6-7-19-11-4-2-10(3-5-11)12(17)18/h2-5,14-16H,6-9H2,1H3,(H,17,18)
InChIKeyGVESQRSUWUOWPI-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.10
Rot. Bonds8

About 4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid

4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid (PubChem CID 103261463) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid
PubChem CID103261463
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid
SMILESCC(CO)(CO)NCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO5/c1-13(8-15,9-16)14-6-7-19-11-4-2-10(3-5-11)12(17)18/h2-5,14-16H,6-9H2,1H3,(H,17,18)
InChIKeyGVESQRSUWUOWPI-UHFFFAOYSA-N
XLogP0.10
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(1-hydroxy-3-methylpentan-3-yl)amino]ethoxy]benzoic acid
CID 106178163
4-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethoxy]benzoic acid
CID 103249066
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid
CID 106257501
4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid
CID 103237002
4-[3-(4-tert-butylanilino)propoxy]benzoic acid
CID 14882817
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid
CID 103255829
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid
CID 103253499
4-[2-(2-cyclopropylethylamino)ethoxy]benzoic acid
CID 103255061
4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid
CID 103256246

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid (CID 103261463) is 4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid is CC(CO)(CO)NCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid?
The InChIKey is GVESQRSUWUOWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-13(8-15,9-16)14-6-7-19-11-4-2-10(3-5-11)12(17)18/h2-5,14-16H,6-9H2,1H3,(H,17,18).
What are the key properties of 4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid?
4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.10, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 103261463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).