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

C12H16FNO2 — CID 106835027

IUPAC3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
SMILESCc1ccc(F)c(CN(C)CCC(=O)O)c1
InChIInChI=1S/C12H16FNO2/c1-9-3-4-11(13)10(7-9)8-14(2)6-5-12(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyUJJRWKGUEFEHSD-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.04
Rot. Bonds5

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

3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid (PubChem CID 106835027) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
PubChem CID106835027
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
SMILESCc1ccc(F)c(CN(C)CCC(=O)O)c1
InChIInChI=1S/C12H16FNO2/c1-9-3-4-11(13)10(7-9)8-14(2)6-5-12(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyUJJRWKGUEFEHSD-UHFFFAOYSA-N
XLogP2.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid
CID 106835028
3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 114055340
3-(2-fluoro-5-methylphenyl)propanoic acid
CID 46737563
3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 115630959
4-(2-fluoro-5-methylphenyl)butanoic acid
CID 83698985
3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 65063168
3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61195941
5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid
CID 115219079
3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 102616813
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 115005644
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid
CID 61481727

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid (CID 106835027) is 3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid is Cc1ccc(F)c(CN(C)CCC(=O)O)c1.
What is the InChIKey of 3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid?
The InChIKey is UJJRWKGUEFEHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-9-3-4-11(13)10(7-9)8-14(2)6-5-12(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid?
3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 106835027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).