2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid

C12H13N3O3 — CID 106402027

IUPAC2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNCCc1ncon1
InChIInChI=1S/C12H13N3O3/c16-12(17)10-4-2-1-3-9(10)7-13-6-5-11-14-8-18-15-11/h1-4,8,13H,5-7H2,(H,16,17)
InChIKeyFEESWXNMUPNTOP-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.10
Rot. Bonds6

About 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid

2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid (PubChem CID 106402027) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid
PubChem CID106402027
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNCCc1ncon1
InChIInChI=1S/C12H13N3O3/c16-12(17)10-4-2-1-3-9(10)7-13-6-5-11-14-8-18-15-11/h1-4,8,13H,5-7H2,(H,16,17)
InChIKeyFEESWXNMUPNTOP-UHFFFAOYSA-N
XLogP1.10
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396500
2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313
1-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 106401216
2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid
CID 106400670
2-(1,2,4-oxadiazol-3-yl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 106396039
2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 106395789
2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 106419648
2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid
CID 104546813
N-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183364
N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183458
2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17207529
3-amino-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-phenylpropanamide
CID 106397844

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid (CID 106402027) is 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid is O=C(O)c1ccccc1CNCCc1ncon1.
What is the InChIKey of 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid?
The InChIKey is FEESWXNMUPNTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-12(17)10-4-2-1-3-9(10)7-13-6-5-11-14-8-18-15-11/h1-4,8,13H,5-7H2,(H,16,17).
What are the key properties of 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid?
2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 106402027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).