2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid

C14H20FNO3 — CID 115250315

IUPAC2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid
SMILESCOc1ccc(CNCC(C(=O)O)C(C)C)cc1F
InChIInChI=1S/C14H20FNO3/c1-9(2)11(14(17)18)8-16-7-10-4-5-13(19-3)12(15)6-10/h4-6,9,11,16H,7-8H2,1-3H3,(H,17,18)
InChIKeyZCJCGRUHWDZJHI-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.28
Rot. Bonds7

About 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid

2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid (PubChem CID 115250315) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid
PubChem CID115250315
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid
SMILESCOc1ccc(CNCC(C(=O)O)C(C)C)cc1F
InChIInChI=1S/C14H20FNO3/c1-9(2)11(14(17)18)8-16-7-10-4-5-13(19-3)12(15)6-10/h4-6,9,11,16H,7-8H2,1-3H3,(H,17,18)
InChIKeyZCJCGRUHWDZJHI-UHFFFAOYSA-N
XLogP2.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
CID 115220712
4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122036126
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405486
2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid
CID 115250173
2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]butanenitrile
CID 115253760
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 61166828
2-[(3-fluoro-4-methoxyphenyl)methylamino]-3,3-dimethylbutanamide
CID 119127723
6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287200
1-(2,5-dimethoxyphenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]ethanol
CID 78871605
2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 61130269
2,2-difluoro-3-[(3-fluoro-4-methoxyphenyl)methylamino]propan-1-ol
CID 113462742
2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid
CID 64583436

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid (CID 115250315) is 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid is COc1ccc(CNCC(C(=O)O)C(C)C)cc1F.
What is the InChIKey of 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid?
The InChIKey is ZCJCGRUHWDZJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-9(2)11(14(17)18)8-16-7-10-4-5-13(19-3)12(15)6-10/h4-6,9,11,16H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid?
2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 115250315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).