3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid

C18H20FNO2 — CID 82317455

IUPAC3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid
SMILESCc1cccc(C)c1N(CCC(=O)O)Cc1ccccc1F
InChIInChI=1S/C18H20FNO2/c1-13-6-5-7-14(2)18(13)20(11-10-17(21)22)12-15-8-3-4-9-16(15)19/h3-9H,10-12H2,1-2H3,(H,21,22)
InChIKeyYAGAGCQCOJZNAT-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.92
Rot. Bonds6

About 3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid

3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid (PubChem CID 82317455) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid
PubChem CID82317455
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Name3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid
SMILESCc1cccc(C)c1N(CCC(=O)O)Cc1ccccc1F
InChIInChI=1S/C18H20FNO2/c1-13-6-5-7-14(2)18(13)20(11-10-17(21)22)12-15-8-3-4-9-16(15)19/h3-9H,10-12H2,1-2H3,(H,21,22)
InChIKeyYAGAGCQCOJZNAT-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid
CID 82317295
3-[(2-fluorophenyl)methyl-(5-methyl-1,2-oxazol-3-yl)amino]propanoic acid
CID 82317464
3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid
CID 82044377
3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326205
3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317487
3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82309753
3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82309755
3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320215
3-[2-(2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 94259708
3-(2,6-difluoro-N-propylanilino)propanoic acid
CID 82317826
3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid
CID 105372393
3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid
CID 82317064

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid?
The IUPAC name of 3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid (CID 82317455) is 3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid.
What is the SMILES notation for 3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid?
The canonical SMILES for 3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid is Cc1cccc(C)c1N(CCC(=O)O)Cc1ccccc1F.
What is the InChIKey of 3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid?
The InChIKey is YAGAGCQCOJZNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-13-6-5-7-14(2)18(13)20(11-10-17(21)22)12-15-8-3-4-9-16(15)19/h3-9H,10-12H2,1-2H3,(H,21,22).
What are the key properties of 3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid?
3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid has a molecular weight of 301.36 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid is sourced from PubChem (CID 82317455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).