3-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutanamide

C12H17FN2O2 — CID 114142794

IUPAC3-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NCc1ccc(O)c(F)c1
InChIInChI=1S/C12H17FN2O2/c1-12(2,6-11(14)17)15-7-8-3-4-10(16)9(13)5-8/h3-5,15-16H,6-7H2,1-2H3,(H2,14,17)
InChIKeyDIVOVGXMQZLOBS-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.27
Rot. Bonds5

About 3-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutanamide

3-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutanamide (PubChem CID 114142794) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutanamide
PubChem CID114142794
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name3-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NCc1ccc(O)c(F)c1
InChIInChI=1S/C12H17FN2O2/c1-12(2,6-11(14)17)15-7-8-3-4-10(16)9(13)5-8/h3-5,15-16H,6-7H2,1-2H3,(H2,14,17)
InChIKeyDIVOVGXMQZLOBS-UHFFFAOYSA-N
XLogP1.27
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,6-difluorophenyl)methylamino]-3-methylbutanamide
CID 104580524
3-[(3-chlorophenyl)methylamino]-3-methylbutanamide
CID 104580168
2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107850289
5-[(3-fluoro-4-hydroxyphenyl)methylamino]pentanamide
CID 114161742
3-[(4-fluoro-2-methylphenyl)methylamino]-3-methylbutanamide
CID 104580146
3-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-3-methylbutanamide
CID 106095993
3-methyl-3-[(3-nitrophenyl)methylamino]butanamide
CID 113429153
3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide
CID 104580447
2-amino-3-(3-(18F)fluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 176816292
4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol
CID 28724969
4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 106097419
3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 111469040

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutanamide?
The IUPAC name of 3-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutanamide (CID 114142794) is 3-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutanamide.
What is the SMILES notation for 3-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutanamide?
The canonical SMILES for 3-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutanamide is CC(C)(CC(N)=O)NCc1ccc(O)c(F)c1.
What is the InChIKey of 3-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutanamide?
The InChIKey is DIVOVGXMQZLOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-12(2,6-11(14)17)15-7-8-3-4-10(16)9(13)5-8/h3-5,15-16H,6-7H2,1-2H3,(H2,14,17).
What are the key properties of 3-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutanamide?
3-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutanamide has a molecular weight of 240.28 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutanamide is sourced from PubChem (CID 114142794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).