2-[[2-(4-hydroxyphenoxy)ethylamino]methyl]butanoic acid

C13H19NO4 — CID 158395144

IUPAC2-[[2-(4-hydroxyphenoxy)ethylamino]methyl]butanoic acid
SMILESCCC(CNCCOc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H19NO4/c1-2-10(13(16)17)9-14-7-8-18-12-5-3-11(15)4-6-12/h3-6,10,14-15H,2,7-9H2,1H3,(H,16,17)
InChIKeyGXLMVAOSTAYQPR-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.47
Rot. Bonds8

About 2-[[2-(4-hydroxyphenoxy)ethylamino]methyl]butanoic acid

2-[[2-(4-hydroxyphenoxy)ethylamino]methyl]butanoic acid (PubChem CID 158395144) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[[2-(4-hydroxyphenoxy)ethylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-(4-hydroxyphenoxy)ethylamino]methyl]butanoic acid
PubChem CID158395144
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[[2-(4-hydroxyphenoxy)ethylamino]methyl]butanoic acid
SMILESCCC(CNCCOc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H19NO4/c1-2-10(13(16)17)9-14-7-8-18-12-5-3-11(15)4-6-12/h3-6,10,14-15H,2,7-9H2,1H3,(H,16,17)
InChIKeyGXLMVAOSTAYQPR-UHFFFAOYSA-N
XLogP1.47
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-hydroxyphenoxy)ethylamino]methyl]butanoic acid?
The IUPAC name of 2-[[2-(4-hydroxyphenoxy)ethylamino]methyl]butanoic acid (CID 158395144) is 2-[[2-(4-hydroxyphenoxy)ethylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[2-(4-hydroxyphenoxy)ethylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[2-(4-hydroxyphenoxy)ethylamino]methyl]butanoic acid is CCC(CNCCOc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(4-hydroxyphenoxy)ethylamino]methyl]butanoic acid?
The InChIKey is GXLMVAOSTAYQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-10(13(16)17)9-14-7-8-18-12-5-3-11(15)4-6-12/h3-6,10,14-15H,2,7-9H2,1H3,(H,16,17).
What are the key properties of 2-[[2-(4-hydroxyphenoxy)ethylamino]methyl]butanoic acid?
2-[[2-(4-hydroxyphenoxy)ethylamino]methyl]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-hydroxyphenoxy)ethylamino]methyl]butanoic acid is sourced from PubChem (CID 158395144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).