2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid

C13H18N2O4 — CID 104500812

IUPAC2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid
SMILESCC1COC(CO)CN1c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C13H18N2O4/c1-8-7-19-10(6-16)5-15(8)9-2-3-11(13(17)18)12(14)4-9/h2-4,8,10,16H,5-7,14H2,1H3,(H,17,18)
InChIKeyVSMPDUAILAJMAE-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.55
Rot. Bonds3

About 2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid

2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid (PubChem CID 104500812) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid
PubChem CID104500812
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid
SMILESCC1COC(CO)CN1c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C13H18N2O4/c1-8-7-19-10(6-16)5-15(8)9-2-3-11(13(17)18)12(14)4-9/h2-4,8,10,16H,5-7,14H2,1H3,(H,17,18)
InChIKeyVSMPDUAILAJMAE-UHFFFAOYSA-N
XLogP0.55
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid?
The IUPAC name of 2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid (CID 104500812) is 2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid.
What is the SMILES notation for 2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid?
The canonical SMILES for 2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid is CC1COC(CO)CN1c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid?
The InChIKey is VSMPDUAILAJMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8-7-19-10(6-16)5-15(8)9-2-3-11(13(17)18)12(14)4-9/h2-4,8,10,16H,5-7,14H2,1H3,(H,17,18).
What are the key properties of 2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid?
2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.55, 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)-5-methylmorpholin-4-yl]benzoic acid is sourced from PubChem (CID 104500812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).