2-(3-ethynylanilino)butanoic acid

C12H13NO2 — CID 64669723

IUPAC2-(3-ethynylanilino)butanoic acid
SMILESC#Cc1cccc(NC(CC)C(=O)O)c1
InChIInChI=1S/C12H13NO2/c1-3-9-6-5-7-10(8-9)13-11(4-2)12(14)15/h1,5-8,11,13H,4H2,2H3,(H,14,15)
InChIKeyFYTTXZXQXIPHCI-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.94
Rot. Bonds4

About 2-(3-ethynylanilino)butanoic acid

2-(3-ethynylanilino)butanoic acid (PubChem CID 64669723) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(3-ethynylanilino)butanoic acid.

Molecular Properties

Compound Name2-(3-ethynylanilino)butanoic acid
PubChem CID64669723
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-(3-ethynylanilino)butanoic acid
SMILESC#Cc1cccc(NC(CC)C(=O)O)c1
InChIInChI=1S/C12H13NO2/c1-3-9-6-5-7-10(8-9)13-11(4-2)12(14)15/h1,5-8,11,13H,4H2,2H3,(H,14,15)
InChIKeyFYTTXZXQXIPHCI-UHFFFAOYSA-N
XLogP1.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-ethynylanilino)pentanoate
CID 79040775
2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid
CID 61188195
2-[3-(methoxymethyl)anilino]butanoic acid
CID 64668978
2-[3-[(dimethylamino)methyl]anilino]butanoic acid
CID 113292403
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid
CID 107239920
3-ethynyl-N-(5-methylheptan-3-yl)aniline
CID 43106510
2-[3-(methylsulfamoyl)anilino]butanoic acid
CID 113292402
2-(3-ethynylanilino)-N,N-dimethylpropanamide
CID 43116515
2-amino-3-(3-ethynylanilino)propanoic acid
CID 103230642
ethyl 2-(3-cyanoanilino)butanoate
CID 64667136
(2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63715899
3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline
CID 43109716

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylanilino)butanoic acid?
The IUPAC name of 2-(3-ethynylanilino)butanoic acid (CID 64669723) is 2-(3-ethynylanilino)butanoic acid.
What is the SMILES notation for 2-(3-ethynylanilino)butanoic acid?
The canonical SMILES for 2-(3-ethynylanilino)butanoic acid is C#Cc1cccc(NC(CC)C(=O)O)c1.
What is the InChIKey of 2-(3-ethynylanilino)butanoic acid?
The InChIKey is FYTTXZXQXIPHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-9-6-5-7-10(8-9)13-11(4-2)12(14)15/h1,5-8,11,13H,4H2,2H3,(H,14,15).
What are the key properties of 2-(3-ethynylanilino)butanoic acid?
2-(3-ethynylanilino)butanoic acid has a molecular weight of 203.24 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylanilino)butanoic acid is sourced from PubChem (CID 64669723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).