4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid

C13H15N3O3 — CID 114185805

IUPAC4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
SMILESCc1noc(CCNCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H15N3O3/c1-9-15-12(19-16-9)6-7-14-8-10-2-4-11(5-3-10)13(17)18/h2-5,14H,6-8H2,1H3,(H,17,18)
InChIKeyDGEFKQNMIZHIFN-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.41
Rot. Bonds6

About 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid

4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid (PubChem CID 114185805) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
PubChem CID114185805
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
SMILESCc1noc(CCNCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H15N3O3/c1-9-15-12(19-16-9)6-7-14-8-10-2-4-11(5-3-10)13(17)18/h2-5,14H,6-8H2,1H3,(H,17,18)
InChIKeyDGEFKQNMIZHIFN-UHFFFAOYSA-N
XLogP1.41
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.41
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

[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]methanol
CID 106416528
N-[(4-fluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648024
4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid
CID 119168608
2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 106419648
5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 114186501
N-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648036
N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103717247
N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103851591
3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid
CID 106419734
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953412
4-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]benzoic acid
CID 104698150
3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid
CID 106416924

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid (CID 114185805) is 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid is Cc1noc(CCNCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid?
The InChIKey is DGEFKQNMIZHIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9-15-12(19-16-9)6-7-14-8-10-2-4-11(5-3-10)13(17)18/h2-5,14H,6-8H2,1H3,(H,17,18).
What are the key properties of 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid?
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 114185805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).