methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate;hydrochloride

C12H17ClFNO2 — CID 142529146

IUPACmethyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate;hydrochloride
SMILESCOC(=O)CCc1cc(C)c(F)c(C)c1N.Cl
InChIInChI=1S/C12H16FNO2.ClH/c1-7-6-9(4-5-10(15)16-3)12(14)8(2)11(7)13;/h6H,4-5,14H2,1-3H3;1H
InChIKeyGJUWVHOTFXINLT-UHFFFAOYSA-N
MW261.72 g/mol
LogP2.55
Rot. Bonds3

About methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate;hydrochloride

methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate;hydrochloride (PubChem CID 142529146) has the molecular formula C12H17ClFNO2 and a molecular weight of 261.72 g/mol. Its IUPAC name is methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate;hydrochloride
PubChem CID142529146
Molecular FormulaC12H17ClFNO2
Molecular Weight261.72 g/mol
Exact Mass261.09
IUPAC Namemethyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate;hydrochloride
SMILESCOC(=O)CCc1cc(C)c(F)c(C)c1N.Cl
InChIInChI=1S/C12H16FNO2.ClH/c1-7-6-9(4-5-10(15)16-3)12(14)8(2)11(7)13;/h6H,4-5,14H2,1-3H3;1H
InChIKeyGJUWVHOTFXINLT-UHFFFAOYSA-N
XLogP2.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 52.55
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 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate
CID 142529147
methyl 3-(4-amino-2-methylphenyl)propanoate
CID 54187007
methyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate
CID 58288449
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 154593389
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
methyl 3-(2,5-dimethoxy-3,4-dimethylphenyl)propanoate
CID 116927465
methyl 3-(2-hydroxy-4,5-dimethoxyphenyl)propanoate
CID 12862928
methyl 3-(2-bromo-4-fluorophenyl)propanoate
CID 12047938
methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate
CID 134648398
methyl 3-(5-chloro-4-methoxy-2-methylphenyl)propanoate
CID 116927426
ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate
CID 144828792

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate;hydrochloride?
The IUPAC name of methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate;hydrochloride (CID 142529146) is methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate;hydrochloride is COC(=O)CCc1cc(C)c(F)c(C)c1N.Cl.
What is the InChIKey of methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate;hydrochloride?
The InChIKey is GJUWVHOTFXINLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2.ClH/c1-7-6-9(4-5-10(15)16-3)12(14)8(2)11(7)13;/h6H,4-5,14H2,1-3H3;1H.
What are the key properties of methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate;hydrochloride?
methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate;hydrochloride has a molecular weight of 261.72 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-4-fluoro-3,5-dimethylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 142529146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).