2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid

C12H16N2O4 — CID 104500811

IUPAC2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid
SMILESNc1cc(N2CCOC(CO)C2)ccc1C(=O)O
InChIInChI=1S/C12H16N2O4/c13-11-5-8(1-2-10(11)12(16)17)14-3-4-18-9(6-14)7-15/h1-2,5,9,15H,3-4,6-7,13H2,(H,16,17)
InChIKeyKWEDMELIQOEHOG-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.16
Rot. Bonds3

About 2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid

2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid (PubChem CID 104500811) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid
PubChem CID104500811
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid
SMILESNc1cc(N2CCOC(CO)C2)ccc1C(=O)O
InChIInChI=1S/C12H16N2O4/c13-11-5-8(1-2-10(11)12(16)17)14-3-4-18-9(6-14)7-15/h1-2,5,9,15H,3-4,6-7,13H2,(H,16,17)
InChIKeyKWEDMELIQOEHOG-UHFFFAOYSA-N
XLogP0.16
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.16
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

[4-(4-amino-3-methylphenyl)morpholin-2-yl]methanol
CID 81206062
[(2S)-4-(3-amino-4-fluorophenyl)morpholin-2-yl]methanol
CID 162439692
[(2R)-4-(3-amino-4-fluorophenyl)morpholin-2-yl]methanol
CID 166940465
2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid
CID 81219671
2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid
CID 104500812
4-[2-(hydroxymethyl)morpholin-4-yl]benzenesulfonamide
CID 81219831
4-[2-(hydroxymethyl)morpholin-4-yl]benzaldehyde
CID 81204453
1-[2-amino-4-(2-methylmorpholin-4-yl)phenyl]ethanone
CID 104528165
2-[2-(hydroxymethyl)morpholin-4-yl]-5-sulfamoylbenzoic acid
CID 81195386
[4-[2-(aminomethyl)-4-pyridinyl]morpholin-2-yl]methanol
CID 81205345
methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate
CID 117008733
4-[2-(hydroxymethyl)morpholin-4-yl]-2-(trifluoromethyl)benzenecarboximidamide
CID 81195077

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid?
The IUPAC name of 2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid (CID 104500811) is 2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid.
What is the SMILES notation for 2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid?
The canonical SMILES for 2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid is Nc1cc(N2CCOC(CO)C2)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid?
The InChIKey is KWEDMELIQOEHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c13-11-5-8(1-2-10(11)12(16)17)14-3-4-18-9(6-14)7-15/h1-2,5,9,15H,3-4,6-7,13H2,(H,16,17).
What are the key properties of 2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid?
2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid is sourced from PubChem (CID 104500811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).