ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate

C12H13NO3 — CID 165458923

IUPACethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(OC)cc1N
InChIInChI=1S/C12H13NO3/c1-3-16-12(14)7-5-9-4-6-10(15-2)8-11(9)13/h4,6,8H,3,13H2,1-2H3
InChIKeyQQXWINPIGAVFFI-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.19
Rot. Bonds2

About ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate

ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate (PubChem CID 165458923) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate
PubChem CID165458923
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(OC)cc1N
InChIInChI=1S/C12H13NO3/c1-3-16-12(14)7-5-9-4-6-10(15-2)8-11(9)13/h4,6,8H,3,13H2,1-2H3
InChIKeyQQXWINPIGAVFFI-UHFFFAOYSA-N
XLogP1.19
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate?
The IUPAC name of ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate (CID 165458923) is ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate is CCOC(=O)C#Cc1ccc(OC)cc1N.
What is the InChIKey of ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate?
The InChIKey is QQXWINPIGAVFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-16-12(14)7-5-9-4-6-10(15-2)8-11(9)13/h4,6,8H,3,13H2,1-2H3.
What are the key properties of ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate?
ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate has a molecular weight of 219.24 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate is sourced from PubChem (CID 165458923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).