methyl 3-(2-amino-3-ethylphenyl)propanoate

C12H17NO2 — CID 138486943

IUPACmethyl 3-(2-amino-3-ethylphenyl)propanoate
SMILESCCc1cccc(CCC(=O)OC)c1N
InChIInChI=1S/C12H17NO2/c1-3-9-5-4-6-10(12(9)13)7-8-11(14)15-2/h4-6H,3,7-8,13H2,1-2H3
InChIKeyPHXDQZCLOAZTAX-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.94
Rot. Bonds4

About methyl 3-(2-amino-3-ethylphenyl)propanoate

methyl 3-(2-amino-3-ethylphenyl)propanoate (PubChem CID 138486943) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 3-(2-amino-3-ethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-3-ethylphenyl)propanoate
PubChem CID138486943
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 3-(2-amino-3-ethylphenyl)propanoate
SMILESCCc1cccc(CCC(=O)OC)c1N
InChIInChI=1S/C12H17NO2/c1-3-9-5-4-6-10(12(9)13)7-8-11(14)15-2/h4-6H,3,7-8,13H2,1-2H3
InChIKeyPHXDQZCLOAZTAX-UHFFFAOYSA-N
XLogP1.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate
CID 144828792
methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 154593389
2,6-diethylaniline;iron(2+)
CID 175873065
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
methyl 3-[2-(methylamino)phenyl]propanoate
CID 54226185
methyl 3-(2-ethyl-4-hydroxyphenyl)propanoate
CID 69115976
4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
CID 18944108
methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate
CID 134648997
methyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate
CID 58288449
2-[3-ethyl-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656954
methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 175837074

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-3-ethylphenyl)propanoate?
The IUPAC name of methyl 3-(2-amino-3-ethylphenyl)propanoate (CID 138486943) is methyl 3-(2-amino-3-ethylphenyl)propanoate.
What is the SMILES notation for methyl 3-(2-amino-3-ethylphenyl)propanoate?
The canonical SMILES for methyl 3-(2-amino-3-ethylphenyl)propanoate is CCc1cccc(CCC(=O)OC)c1N.
What is the InChIKey of methyl 3-(2-amino-3-ethylphenyl)propanoate?
The InChIKey is PHXDQZCLOAZTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-9-5-4-6-10(12(9)13)7-8-11(14)15-2/h4-6H,3,7-8,13H2,1-2H3.
What are the key properties of methyl 3-(2-amino-3-ethylphenyl)propanoate?
methyl 3-(2-amino-3-ethylphenyl)propanoate has a molecular weight of 207.27 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-3-ethylphenyl)propanoate is sourced from PubChem (CID 138486943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).