ethyl 3-(4-aminophenyl)prop-2-ynoate

C11H11NO2 — CID 20525747

IUPACethyl 3-(4-aminophenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(N)cc1
InChIInChI=1S/C11H11NO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,2,12H2,1H3
InChIKeyURTXZUZXDRRAHK-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.18
Rot. Bonds1

About ethyl 3-(4-aminophenyl)prop-2-ynoate

ethyl 3-(4-aminophenyl)prop-2-ynoate (PubChem CID 20525747) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is ethyl 3-(4-aminophenyl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(4-aminophenyl)prop-2-ynoate
PubChem CID20525747
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Nameethyl 3-(4-aminophenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(N)cc1
InChIInChI=1S/C11H11NO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,2,12H2,1H3
InChIKeyURTXZUZXDRRAHK-UHFFFAOYSA-N
XLogP1.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate
CID 100983176
ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate
CID 122647633
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
CID 146002754
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
ethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium
CID 59371812
ethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate
CID 70525128
ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate
CID 176935237
ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate
CID 11108581
ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane
CID 139256864
ethyl 3-pyren-2-ylprop-2-ynoate
CID 102205484
ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate
CID 122647699
ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate
CID 122647656

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-aminophenyl)prop-2-ynoate?
The IUPAC name of ethyl 3-(4-aminophenyl)prop-2-ynoate (CID 20525747) is ethyl 3-(4-aminophenyl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(4-aminophenyl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(4-aminophenyl)prop-2-ynoate is CCOC(=O)C#Cc1ccc(N)cc1.
What is the InChIKey of ethyl 3-(4-aminophenyl)prop-2-ynoate?
The InChIKey is URTXZUZXDRRAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,2,12H2,1H3.
What are the key properties of ethyl 3-(4-aminophenyl)prop-2-ynoate?
ethyl 3-(4-aminophenyl)prop-2-ynoate has a molecular weight of 189.21 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-aminophenyl)prop-2-ynoate is sourced from PubChem (CID 20525747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).