2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid

C16H24FNO2 — CID 122073363

IUPAC2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
SMILESCCc1cccc(F)c1CNCC(CC(C)C)C(=O)O
InChIInChI=1S/C16H24FNO2/c1-4-12-6-5-7-15(17)14(12)10-18-9-13(16(19)20)8-11(2)3/h5-7,11,13,18H,4,8-10H2,1-3H3,(H,19,20)
InChIKeyZEJXJVUCPBFTGK-UHFFFAOYSA-N
MW281.37 g/mol
LogP3.22
Rot. Bonds8

About 2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid

2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122073363) has the molecular formula C16H24FNO2 and a molecular weight of 281.37 g/mol. Its IUPAC name is 2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122073363
Molecular FormulaC16H24FNO2
Molecular Weight281.37 g/mol
Exact Mass281.18
IUPAC Name2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
SMILESCCc1cccc(F)c1CNCC(CC(C)C)C(=O)O
InChIInChI=1S/C16H24FNO2/c1-4-12-6-5-7-15(17)14(12)10-18-9-13(16(19)20)8-11(2)3/h5-7,11,13,18H,4,8-10H2,1-3H3,(H,19,20)
InChIKeyZEJXJVUCPBFTGK-UHFFFAOYSA-N
XLogP3.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[2-fluoro-6-(trifluoromethoxy)phenyl]methylamino]methyl]-4-methylpentanoic acid
CID 122073360
2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073113
2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073056
2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073263
2-[[(3-fluoro-2-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 122108013
4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid
CID 122073193
4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid
CID 122073039
2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122073032
2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122127958
4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid
CID 122073126
2-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073187
2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid
CID 115250078

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid (CID 122073363) is 2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid is CCc1cccc(F)c1CNCC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is ZEJXJVUCPBFTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2/c1-4-12-6-5-7-15(17)14(12)10-18-9-13(16(19)20)8-11(2)3/h5-7,11,13,18H,4,8-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 281.37 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122073363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).