prop-2-ynyl 3-(ethylamino)benzoate

C12H13NO2 — CID 82534182

IUPACprop-2-ynyl 3-(ethylamino)benzoate
SMILESC#CCOC(=O)c1cccc(NCC)c1
InChIInChI=1S/C12H13NO2/c1-3-8-15-12(14)10-6-5-7-11(9-10)13-4-2/h1,5-7,9,13H,4,8H2,2H3
InChIKeyWKPDMAILHAVTJK-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.91
Rot. Bonds4

About prop-2-ynyl 3-(ethylamino)benzoate

prop-2-ynyl 3-(ethylamino)benzoate (PubChem CID 82534182) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is prop-2-ynyl 3-(ethylamino)benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-(ethylamino)benzoate
PubChem CID82534182
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Nameprop-2-ynyl 3-(ethylamino)benzoate
SMILESC#CCOC(=O)c1cccc(NCC)c1
InChIInChI=1S/C12H13NO2/c1-3-8-15-12(14)10-6-5-7-11(9-10)13-4-2/h1,5-7,9,13H,4,8H2,2H3
InChIKeyWKPDMAILHAVTJK-UHFFFAOYSA-N
XLogP1.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze prop-2-ynyl 3-(ethylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(ethylamino)benzoate
CID 18375541
prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82534103
prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate
CID 82534190
prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate
CID 82534175
ethyl 3-(2,2-dimethylpropylamino)benzoate
CID 61325546
prop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate
CID 82534226
prop-2-ynyl 3-(bromomethyl)benzoate
CID 82534112
N-ethyl-3-(prop-2-ynylamino)benzamide
CID 60681699
ethyl 3-[2-(tert-butylamino)ethylamino]benzoate
CID 107444793
ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate
CID 43321965
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-(cyanoamino)benzoate
CID 130015353

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-(ethylamino)benzoate?
The IUPAC name of prop-2-ynyl 3-(ethylamino)benzoate (CID 82534182) is prop-2-ynyl 3-(ethylamino)benzoate.
What is the SMILES notation for prop-2-ynyl 3-(ethylamino)benzoate?
The canonical SMILES for prop-2-ynyl 3-(ethylamino)benzoate is C#CCOC(=O)c1cccc(NCC)c1.
What is the InChIKey of prop-2-ynyl 3-(ethylamino)benzoate?
The InChIKey is WKPDMAILHAVTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-8-15-12(14)10-6-5-7-11(9-10)13-4-2/h1,5-7,9,13H,4,8H2,2H3.
What are the key properties of prop-2-ynyl 3-(ethylamino)benzoate?
prop-2-ynyl 3-(ethylamino)benzoate has a molecular weight of 203.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-(ethylamino)benzoate is sourced from PubChem (CID 82534182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).