3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid

C11H14F2N2O2 — CID 115256098

IUPAC3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid
SMILESCNC(CNCc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C11H14F2N2O2/c1-14-10(11(16)17)6-15-5-7-4-8(12)2-3-9(7)13/h2-4,10,14-15H,5-6H2,1H3,(H,16,17)
InChIKeyWWUOKJSQMBLGEM-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.73
Rot. Bonds6

About 3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid

3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid (PubChem CID 115256098) has the molecular formula C11H14F2N2O2 and a molecular weight of 244.24 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid
PubChem CID115256098
Molecular FormulaC11H14F2N2O2
Molecular Weight244.24 g/mol
Exact Mass244.10
IUPAC Name3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid
SMILESCNC(CNCc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C11H14F2N2O2/c1-14-10(11(16)17)6-15-5-7-4-8(12)2-3-9(7)13/h2-4,10,14-15H,5-6H2,1H3,(H,16,17)
InChIKeyWWUOKJSQMBLGEM-UHFFFAOYSA-N
XLogP0.73
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43163700
1-[(2,5-difluorophenyl)methylamino]-3-methylbutan-2-ol
CID 111421909
2-cyclopropyl-N-[(2,5-difluorophenyl)methyl]propan-1-amine
CID 115592592
3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid
CID 115256091
methyl 2-[(2,5-difluorophenyl)methylamino]acetate
CID 43312522
(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
[(2,5-difluorophenyl)methylamino]methanol
CID 115228968
2-[(2,5-difluorophenyl)methylamino]-1-phenylethanol
CID 43499154
3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 115219467
2-(2,5-difluorophenyl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120831286
N-[(2,5-difluorophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 78966818
1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one
CID 116564926

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid?
The IUPAC name of 3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid (CID 115256098) is 3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid is CNC(CNCc1cc(F)ccc1F)C(=O)O.
What is the InChIKey of 3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid?
The InChIKey is WWUOKJSQMBLGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2/c1-14-10(11(16)17)6-15-5-7-4-8(12)2-3-9(7)13/h2-4,10,14-15H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid?
3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid has a molecular weight of 244.24 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid is sourced from PubChem (CID 115256098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).