4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid

C12H17NO5 — CID 103237002

IUPAC4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCNC(CO)CO)cc1
InChIInChI=1S/C12H17NO5/c14-7-10(8-15)13-5-6-18-11-3-1-9(2-4-11)12(16)17/h1-4,10,13-15H,5-8H2,(H,16,17)
InChIKeyDAJCZELTOXEEAT-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.29
Rot. Bonds8

About 4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid

4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid (PubChem CID 103237002) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid
PubChem CID103237002
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCNC(CO)CO)cc1
InChIInChI=1S/C12H17NO5/c14-7-10(8-15)13-5-6-18-11-3-1-9(2-4-11)12(16)17/h1-4,10,13-15H,5-8H2,(H,16,17)
InChIKeyDAJCZELTOXEEAT-UHFFFAOYSA-N
XLogP-0.29
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.29
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-methoxybutan-2-ylamino)ethoxy]benzoic acid
CID 103253450
4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid
CID 103263680
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid
CID 103261463
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744
4-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethoxy]benzoic acid
CID 103249066
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid
CID 103255829
N'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide
CID 77028997
4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid
CID 103264238
4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid
CID 106257501

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid (CID 103237002) is 4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid is O=C(O)c1ccc(OCCNC(CO)CO)cc1.
What is the InChIKey of 4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid?
The InChIKey is DAJCZELTOXEEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c14-7-10(8-15)13-5-6-18-11-3-1-9(2-4-11)12(16)17/h1-4,10,13-15H,5-8H2,(H,16,17).
What are the key properties of 4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid?
4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid has a molecular weight of 255.27 g/mol, XLogP of -0.29, 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-dihydroxypropan-2-ylamino)ethoxy]benzoic acid is sourced from PubChem (CID 103237002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).