ethyl 3-(4-amino-3-ethynylphenyl)propanoate

C13H15NO2 — CID 142738602

IUPACethyl 3-(4-amino-3-ethynylphenyl)propanoate
SMILESC#Cc1cc(CCC(=O)OCC)ccc1N
InChIInChI=1S/C13H15NO2/c1-3-11-9-10(5-7-12(11)14)6-8-13(15)16-4-2/h1,5,7,9H,4,6,8,14H2,2H3
InChIKeyDNLCZNXMISQAMN-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.75
Rot. Bonds4

About ethyl 3-(4-amino-3-ethynylphenyl)propanoate

ethyl 3-(4-amino-3-ethynylphenyl)propanoate (PubChem CID 142738602) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl 3-(4-amino-3-ethynylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-amino-3-ethynylphenyl)propanoate
PubChem CID142738602
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl 3-(4-amino-3-ethynylphenyl)propanoate
SMILESC#Cc1cc(CCC(=O)OCC)ccc1N
InChIInChI=1S/C13H15NO2/c1-3-11-9-10(5-7-12(11)14)6-8-13(15)16-4-2/h1,5,7,9H,4,6,8,14H2,2H3
InChIKeyDNLCZNXMISQAMN-UHFFFAOYSA-N
XLogP1.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.75
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-amino-3-[2-(2-methoxyphenyl)ethynyl]phenyl]propanoate
CID 142738568
ethyl 3-[4-amino-3-[2-(3-bromophenyl)ethynyl]phenyl]propanoate
CID 142738542
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-(1H-indol-5-yl)propanoate
CID 73357468
ethyl 3-(3-methyl-4-nitrophenyl)propanoate
CID 174727646
(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate
CID 61314877
ethyl 3-(3-ethyl-4-methoxyphenyl)propanoate
CID 58566699
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
ethyl 3-[4-(methylaminomethyl)phenyl]propanoate
CID 164606778
ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate
CID 134632657
ethyl 3-[4-bromo-3-(chloromethyl)phenyl]propanoate
CID 131612411

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-amino-3-ethynylphenyl)propanoate?
The IUPAC name of ethyl 3-(4-amino-3-ethynylphenyl)propanoate (CID 142738602) is ethyl 3-(4-amino-3-ethynylphenyl)propanoate.
What is the SMILES notation for ethyl 3-(4-amino-3-ethynylphenyl)propanoate?
The canonical SMILES for ethyl 3-(4-amino-3-ethynylphenyl)propanoate is C#Cc1cc(CCC(=O)OCC)ccc1N.
What is the InChIKey of ethyl 3-(4-amino-3-ethynylphenyl)propanoate?
The InChIKey is DNLCZNXMISQAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-11-9-10(5-7-12(11)14)6-8-13(15)16-4-2/h1,5,7,9H,4,6,8,14H2,2H3.
What are the key properties of ethyl 3-(4-amino-3-ethynylphenyl)propanoate?
ethyl 3-(4-amino-3-ethynylphenyl)propanoate has a molecular weight of 217.27 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-amino-3-ethynylphenyl)propanoate is sourced from PubChem (CID 142738602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).