ethyl 2-[3-(aminomethyl)phenyl]-3-oxopropanoate

C12H15NO3 — CID 174354792

IUPACethyl 2-[3-(aminomethyl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1cccc(CN)c1
InChIInChI=1S/C12H15NO3/c1-2-16-12(15)11(8-14)10-5-3-4-9(6-10)7-13/h3-6,8,11H,2,7,13H2,1H3
InChIKeyRXMWRUYERDVGMD-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.99
Rot. Bonds5

About ethyl 2-[3-(aminomethyl)phenyl]-3-oxopropanoate

ethyl 2-[3-(aminomethyl)phenyl]-3-oxopropanoate (PubChem CID 174354792) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl 2-[3-(aminomethyl)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(aminomethyl)phenyl]-3-oxopropanoate
PubChem CID174354792
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl 2-[3-(aminomethyl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1cccc(CN)c1
InChIInChI=1S/C12H15NO3/c1-2-16-12(15)11(8-14)10-5-3-4-9(6-10)7-13/h3-6,8,11H,2,7,13H2,1H3
InChIKeyRXMWRUYERDVGMD-UHFFFAOYSA-N
XLogP0.99
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[3-(aminomethyl)phenyl]-propoxymethanol
CID 143382418
ethyl 3-(aminomethyl)benzoate
CID 15079215
ethyl 2-(2-methylphenyl)-3-oxopropanoate
CID 13330266
ethyl 2-bromo-2-(3-propylphenyl)acetate
CID 142810872
(3-propan-2-ylphenyl)methanamine
CID 21085835
ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate
CID 143519036
ethane;ethyl 2-benzyl-3-oxopropanoate
CID 91521387
ethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate
CID 113328882
[1-[3-(aminomethyl)phenyl]-2-methylpropyl] carbamate
CID 174531386
O-ethyl 3-oxo-2-phenylpropanethioate
CID 141219151
diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate
CID 174468628
ethane;ethyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 142192151

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(aminomethyl)phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 2-[3-(aminomethyl)phenyl]-3-oxopropanoate (CID 174354792) is ethyl 2-[3-(aminomethyl)phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-[3-(aminomethyl)phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-[3-(aminomethyl)phenyl]-3-oxopropanoate is CCOC(=O)C(C=O)c1cccc(CN)c1.
What is the InChIKey of ethyl 2-[3-(aminomethyl)phenyl]-3-oxopropanoate?
The InChIKey is RXMWRUYERDVGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-16-12(15)11(8-14)10-5-3-4-9(6-10)7-13/h3-6,8,11H,2,7,13H2,1H3.
What are the key properties of ethyl 2-[3-(aminomethyl)phenyl]-3-oxopropanoate?
ethyl 2-[3-(aminomethyl)phenyl]-3-oxopropanoate has a molecular weight of 221.26 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(aminomethyl)phenyl]-3-oxopropanoate is sourced from PubChem (CID 174354792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).