2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid

C14H15NO3 — CID 107986971

IUPAC2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
SMILESCC#CC(=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C14H15NO3/c1-3-6-13(16)15(2)10-9-11-7-4-5-8-12(11)14(17)18/h4-5,7-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyUDFFPISTCUXTIX-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.41
Rot. Bonds4

About 2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid

2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid (PubChem CID 107986971) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
PubChem CID107986971
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
SMILESCC#CC(=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C14H15NO3/c1-3-6-13(16)15(2)10-9-11-7-4-5-8-12(11)14(17)18/h4-5,7-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyUDFFPISTCUXTIX-UHFFFAOYSA-N
XLogP1.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
CID 104548293
2-[2-[2-(dimethylamino)ethylcarbamoyl-methylamino]ethyl]benzoic acid
CID 104548567
2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid
CID 104547060
2-[2-[3-methoxypropanoyl(methyl)amino]ethyl]benzoic acid
CID 113425626
2-[2-[methyl-[2-(propan-2-ylamino)acetyl]amino]ethyl]benzoic acid
CID 104548309
2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid
CID 104548332
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid
CID 104546869
2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid
CID 104548603

Frequently Asked Questions

What is the IUPAC name of 2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid (CID 107986971) is 2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid is CC#CC(=O)N(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid?
The InChIKey is UDFFPISTCUXTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-6-13(16)15(2)10-9-11-7-4-5-8-12(11)14(17)18/h4-5,7-8H,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid?
2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 107986971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).