2-[2-(but-3-ynylamino)ethoxy]benzoic acid

C13H15NO3 — CID 103251096

IUPAC2-[2-(but-3-ynylamino)ethoxy]benzoic acid
SMILESC#CCCNCCOc1ccccc1C(=O)O
InChIInChI=1S/C13H15NO3/c1-2-3-8-14-9-10-17-12-7-5-4-6-11(12)13(15)16/h1,4-7,14H,3,8-10H2,(H,15,16)
InChIKeyUSPJWQNLNMXFMC-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.38
Rot. Bonds7

About 2-[2-(but-3-ynylamino)ethoxy]benzoic acid

2-[2-(but-3-ynylamino)ethoxy]benzoic acid (PubChem CID 103251096) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[2-(but-3-ynylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(but-3-ynylamino)ethoxy]benzoic acid
PubChem CID103251096
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-[2-(but-3-ynylamino)ethoxy]benzoic acid
SMILESC#CCCNCCOc1ccccc1C(=O)O
InChIInChI=1S/C13H15NO3/c1-2-3-8-14-9-10-17-12-7-5-4-6-11(12)13(15)16/h1,4-7,14H,3,8-10H2,(H,15,16)
InChIKeyUSPJWQNLNMXFMC-UHFFFAOYSA-N
XLogP1.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-phenylethylamino)ethoxy]benzoic acid
CID 103234116
2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
CID 103237137
2-[2-(2-propan-2-yloxyethylamino)ethoxy]benzoic acid
CID 103266487
2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid
CID 106430098
2-[2-(2-cyclopentylethylamino)ethoxy]benzoic acid
CID 103240030
2-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239179
2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid
CID 106178233
2-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethoxy]benzoic acid
CID 103256335
2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid
CID 106178113
2-[2-(tert-butylamino)ethoxy]benzoic acid
CID 103235164
2-[2-(2-chloroanilino)ethoxy]benzoic acid
CID 103234531
2-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239086

Frequently Asked Questions

What is the IUPAC name of 2-[2-(but-3-ynylamino)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(but-3-ynylamino)ethoxy]benzoic acid (CID 103251096) is 2-[2-(but-3-ynylamino)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(but-3-ynylamino)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(but-3-ynylamino)ethoxy]benzoic acid is C#CCCNCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(but-3-ynylamino)ethoxy]benzoic acid?
The InChIKey is USPJWQNLNMXFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-3-8-14-9-10-17-12-7-5-4-6-11(12)13(15)16/h1,4-7,14H,3,8-10H2,(H,15,16).
What are the key properties of 2-[2-(but-3-ynylamino)ethoxy]benzoic acid?
2-[2-(but-3-ynylamino)ethoxy]benzoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(but-3-ynylamino)ethoxy]benzoic acid is sourced from PubChem (CID 103251096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).