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

C13H18FNO2 — CID 115249888

IUPAC2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid
SMILESCCC(CNCc1ccc(F)c(C)c1)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-3-11(13(16)17)8-15-7-10-4-5-12(14)9(2)6-10/h4-6,11,15H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyBNIZFVKJQRAXNO-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.33
Rot. Bonds6

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

2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid (PubChem CID 115249888) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid
PubChem CID115249888
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid
SMILESCCC(CNCc1ccc(F)c(C)c1)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-3-11(13(16)17)8-15-7-10-4-5-12(14)9(2)6-10/h4-6,11,15H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyBNIZFVKJQRAXNO-UHFFFAOYSA-N
XLogP2.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate
CID 115253118
N-[(4-fluoro-3-methylphenyl)methyl]-2-methylbutan-1-amine
CID 62692850
2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]butanoic acid
CID 115185958
2-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]butanoic acid
CID 115249897
(2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid
CID 159645635
2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid
CID 115249939
2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanoic acid
CID 115249892
2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid
CID 166265909
2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
CID 170895434
3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
CID 84761697
methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate
CID 115253119
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 55024563

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid?
The IUPAC name of 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid (CID 115249888) is 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid is CCC(CNCc1ccc(F)c(C)c1)C(=O)O.
What is the InChIKey of 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid?
The InChIKey is BNIZFVKJQRAXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-3-11(13(16)17)8-15-7-10-4-5-12(14)9(2)6-10/h4-6,11,15H,3,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid?
2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid is sourced from PubChem (CID 115249888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).