2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid

C13H18FNO3 — CID 116959679

IUPAC2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid
SMILESCCC(C(=O)O)C(NC)c1cc(F)ccc1OC
InChIInChI=1S/C13H18FNO3/c1-4-9(13(16)17)12(15-2)10-7-8(14)5-6-11(10)18-3/h5-7,9,12,15H,4H2,1-3H3,(H,16,17)
InChIKeyHVOMILGBZIZFNZ-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.21
Rot. Bonds6

About 2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid

2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid (PubChem CID 116959679) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid
PubChem CID116959679
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid
SMILESCCC(C(=O)O)C(NC)c1cc(F)ccc1OC
InChIInChI=1S/C13H18FNO3/c1-4-9(13(16)17)12(15-2)10-7-8(14)5-6-11(10)18-3/h5-7,9,12,15H,4H2,1-3H3,(H,16,17)
InChIKeyHVOMILGBZIZFNZ-UHFFFAOYSA-N
XLogP2.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid
CID 116959674
1-(5-fluoro-2-methoxyphenyl)-N-methyl-2-phenylbutan-1-amine
CID 43485711
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336
2-[(3-fluorophenyl)-(methylamino)methyl]butanoic acid
CID 116959736
(1R)-1-(5-fluoro-2-methoxyphenyl)propan-1-ol
CID 79002413
3-amino-3-(5-fluoro-2-methoxyphenyl)-N'-methylpropanehydrazide
CID 116849643
3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid
CID 116961127
2,3-diamino-3-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 116942190
4-amino-4-(5-fluoro-2-methoxyphenyl)butan-2-one
CID 116940506
4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid
CID 116908253
methyl 2-[1-(5-fluoro-2-methoxyphenyl)ethylamino]butanoate
CID 115282443
1-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958937

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid?
The IUPAC name of 2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid (CID 116959679) is 2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid is CCC(C(=O)O)C(NC)c1cc(F)ccc1OC.
What is the InChIKey of 2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid?
The InChIKey is HVOMILGBZIZFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-4-9(13(16)17)12(15-2)10-7-8(14)5-6-11(10)18-3/h5-7,9,12,15H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid?
2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid is sourced from PubChem (CID 116959679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).