3-amino-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzoic acid

C15H15NO5 — CID 107744126

IUPAC3-amino-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzoic acid
SMILESCOc1cc(CO)ccc1Oc1c(N)cccc1C(=O)O
InChIInChI=1S/C15H15NO5/c1-20-13-7-9(8-17)5-6-12(13)21-14-10(15(18)19)3-2-4-11(14)16/h2-7,17H,8,16H2,1H3,(H,18,19)
InChIKeyUTXAXXVCUJIQQD-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.26
Rot. Bonds5

About 3-amino-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzoic acid

3-amino-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzoic acid (PubChem CID 107744126) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-amino-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzoic acid
PubChem CID107744126
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name3-amino-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzoic acid
SMILESCOc1cc(CO)ccc1Oc1c(N)cccc1C(=O)O
InChIInChI=1S/C15H15NO5/c1-20-13-7-9(8-17)5-6-12(13)21-14-10(15(18)19)3-2-4-11(14)16/h2-7,17H,8,16H2,1H3,(H,18,19)
InChIKeyUTXAXXVCUJIQQD-UHFFFAOYSA-N
XLogP2.26
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzamide
CID 107743803
2-amino-3-(4-ethyl-2-methoxyphenoxy)benzoic acid
CID 107667476
3-amino-2-methoxybenzoic acid
CID 19849158
5-amino-6-[4-(hydroxymethyl)-2-methoxyphenoxy]pyridine-2-carboxylic acid
CID 107744136
3-[4-(hydroxymethyl)-2-methoxyphenoxy]pyridazine-4-carboxylic acid
CID 107744881
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid
CID 115935660
2-[4-(hydroxymethyl)-2-methoxyphenoxy]-3-methylbenzenecarboximidamide
CID 107743296
[4-(2-amino-4-methoxyphenoxy)-3-methoxyphenyl]methanol
CID 107742492
3-amino-2-(5-fluoro-2-methylphenoxy)benzoic acid
CID 102982925
[4-(2-amino-4-chlorophenoxy)-3-methoxyphenyl]methanol
CID 107742518
3-amino-2-(2-chloro-5-methylphenoxy)benzoic acid
CID 112579753

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzoic acid?
The IUPAC name of 3-amino-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzoic acid (CID 107744126) is 3-amino-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzoic acid.
What is the SMILES notation for 3-amino-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzoic acid?
The canonical SMILES for 3-amino-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzoic acid is COc1cc(CO)ccc1Oc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzoic acid?
The InChIKey is UTXAXXVCUJIQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-20-13-7-9(8-17)5-6-12(13)21-14-10(15(18)19)3-2-4-11(14)16/h2-7,17H,8,16H2,1H3,(H,18,19).
What are the key properties of 3-amino-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzoic acid?
3-amino-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzoic acid has a molecular weight of 289.29 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzoic acid is sourced from PubChem (CID 107744126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).