methyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate

C11H14ClNO2 — CID 58288449

IUPACmethyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate
SMILESCOC(=O)CCc1ccc(Cl)c(N)c1C
InChIInChI=1S/C11H14ClNO2/c1-7-8(4-6-10(14)15-2)3-5-9(12)11(7)13/h3,5H,4,6,13H2,1-2H3
InChIKeyDVYSDFLIVAIDON-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.34
Rot. Bonds3

About methyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate

methyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate (PubChem CID 58288449) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is methyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate
PubChem CID58288449
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Namemethyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate
SMILESCOC(=O)CCc1ccc(Cl)c(N)c1C
InChIInChI=1S/C11H14ClNO2/c1-7-8(4-6-10(14)15-2)3-5-9(12)11(7)13/h3,5H,4,6,13H2,1-2H3
InChIKeyDVYSDFLIVAIDON-UHFFFAOYSA-N
XLogP2.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.34
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

methyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate
CID 70566901
methyl 3-(4-amino-2-methylphenyl)propanoate
CID 54187007
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate
CID 144828792
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate
CID 142529147
methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate;hydrochloride
CID 142529146
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
methyl 3-(5-chloro-4-methoxy-2-methylphenyl)propanoate
CID 116927426
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
methyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate
CID 171030192
methyl 4-(4-methoxy-2,3-dimethylphenyl)butanoate
CID 98784005

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate?
The IUPAC name of methyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate (CID 58288449) is methyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate.
What is the SMILES notation for methyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate?
The canonical SMILES for methyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate is COC(=O)CCc1ccc(Cl)c(N)c1C.
What is the InChIKey of methyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate?
The InChIKey is DVYSDFLIVAIDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-7-8(4-6-10(14)15-2)3-5-9(12)11(7)13/h3,5H,4,6,13H2,1-2H3.
What are the key properties of methyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate?
methyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate has a molecular weight of 227.69 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate is sourced from PubChem (CID 58288449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).