methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate

C12H16FNO2 — CID 63646729

IUPACmethyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1ccc(C)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-8-4-5-10(6-11(8)13)7-14-9(2)12(15)16-3/h4-6,9,14H,7H2,1-3H3
InChIKeyFHXUEYZBJJRBSA-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.79
Rot. Bonds4

About methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate

methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate (PubChem CID 63646729) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate
PubChem CID63646729
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Namemethyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1ccc(C)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-8-4-5-10(6-11(8)13)7-14-9(2)12(15)16-3/h4-6,9,14H,7H2,1-3H3
InChIKeyFHXUEYZBJJRBSA-UHFFFAOYSA-N
XLogP1.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluoro-4-methylphenyl)methylamino]-N-propan-2-ylpropanamide
CID 112683661
methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate
CID 63051404
methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
CID 43723685
2-[(3-fluoro-4-methylphenyl)methylamino]-N-propylpropanamide
CID 60702818
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate
CID 79391756
methyl 2-[(3-methylphenyl)methylamino]propanoate
CID 60691173
methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
CID 83194568
methyl 2-(naphthalen-2-ylmethylamino)propanoate
CID 60691147
methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate
CID 43723581
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
methyl 2-[(4-carbamoylphenyl)methylamino]propanoate
CID 60781943

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate?
The IUPAC name of methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate (CID 63646729) is methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate is COC(=O)C(C)NCc1ccc(C)c(F)c1.
What is the InChIKey of methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate?
The InChIKey is FHXUEYZBJJRBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-8-4-5-10(6-11(8)13)7-14-9(2)12(15)16-3/h4-6,9,14H,7H2,1-3H3.
What are the key properties of methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate?
methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate has a molecular weight of 225.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate is sourced from PubChem (CID 63646729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).