3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid

C17H18FNO2 — CID 105372393

IUPAC3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid
SMILESCc1ccc(F)cc1CN(CCC(=O)O)c1ccccc1
InChIInChI=1S/C17H18FNO2/c1-13-7-8-15(18)11-14(13)12-19(10-9-17(20)21)16-5-3-2-4-6-16/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyDCHULYQZVQHVEB-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.62
Rot. Bonds6

About 3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid

3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid (PubChem CID 105372393) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid
PubChem CID105372393
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid
SMILESCc1ccc(F)cc1CN(CCC(=O)O)c1ccccc1
InChIInChI=1S/C17H18FNO2/c1-13-7-8-15(18)11-14(13)12-19(10-9-17(20)21)16-5-3-2-4-6-16/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyDCHULYQZVQHVEB-UHFFFAOYSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317491
3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317487
3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid
CID 43831189
3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid
CID 82317416
3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 102616813
3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 65063168
3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid
CID 82317455
3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839245
3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid
CID 43831223
3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanoic acid
CID 115982199
2-[(N-ethylanilino)methyl]-4-fluorophenol
CID 102978616
3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid
CID 82319254

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid?
The IUPAC name of 3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid (CID 105372393) is 3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid is Cc1ccc(F)cc1CN(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid?
The InChIKey is DCHULYQZVQHVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-13-7-8-15(18)11-14(13)12-19(10-9-17(20)21)16-5-3-2-4-6-16/h2-8,11H,9-10,12H2,1H3,(H,20,21).
What are the key properties of 3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid?
3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid has a molecular weight of 287.33 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid is sourced from PubChem (CID 105372393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).