ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate

C11H13NO3 — CID 174607647

IUPACethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccccc1CN
InChIInChI=1S/C11H13NO3/c1-2-15-11(14)10(13)9-6-4-3-5-8(9)7-12/h3-6H,2,7,12H2,1H3
InChIKeyFEQPMHGUEXXUFA-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.89
Rot. Bonds4

About ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate

ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate (PubChem CID 174607647) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
PubChem CID174607647
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Nameethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccccc1CN
InChIInChI=1S/C11H13NO3/c1-2-15-11(14)10(13)9-6-4-3-5-8(9)7-12/h3-6H,2,7,12H2,1H3
InChIKeyFEQPMHGUEXXUFA-UHFFFAOYSA-N
XLogP0.89
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid
CID 157055154
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
CID 91658528
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 3-(aminomethyl)-2-hydroxybenzoate
CID 117275304
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
2-(aminomethyl)benzoyl chloride
CID 82503183
2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid
CID 71519162
ethyl 2-[2-(2-methylprop-2-enoxy)phenyl]-2-oxoacetate
CID 117373306
ethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate
CID 117108890
ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340
1-[2-(aminomethyl)phenyl]-2-hydroxyethanone
CID 163539721
ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate (CID 174607647) is ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccccc1CN.
What is the InChIKey of ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate?
The InChIKey is FEQPMHGUEXXUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-15-11(14)10(13)9-6-4-3-5-8(9)7-12/h3-6H,2,7,12H2,1H3.
What are the key properties of ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate?
ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate has a molecular weight of 207.23 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 174607647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).