2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid

C16H25FN2O2 — CID 120913271

IUPAC2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid
SMILESCCC(C)CN(C)c1ccc(F)cc1CNC(C)C(=O)O
InChIInChI=1S/C16H25FN2O2/c1-5-11(2)10-19(4)15-7-6-14(17)8-13(15)9-18-12(3)16(20)21/h6-8,11-12,18H,5,9-10H2,1-4H3,(H,20,21)
InChIKeyZMFXBJKMCVWIGL-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.87
Rot. Bonds8

About 2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid

2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid (PubChem CID 120913271) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid
PubChem CID120913271
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid
SMILESCCC(C)CN(C)c1ccc(F)cc1CNC(C)C(=O)O
InChIInChI=1S/C16H25FN2O2/c1-5-11(2)10-19(4)15-7-6-14(17)8-13(15)9-18-12(3)16(20)21/h6-8,11-12,18H,5,9-10H2,1-4H3,(H,20,21)
InChIKeyZMFXBJKMCVWIGL-UHFFFAOYSA-N
XLogP2.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid
CID 120913149
2-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline
CID 43314003
2-(2-aminoethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline
CID 63783578
2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluoro-N-methyl-N-[(2R)-2-methylbutyl]aniline
CID 95631800
4-bromo-2-(ethylaminomethyl)-N-methyl-N-(2-methylbutyl)aniline
CID 114061749
4-fluoro-N-methyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 43313970
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
2-[(tert-butylamino)methyl]-4-fluoro-N-methyl-N-(2-methylpropyl)aniline
CID 63059657
N-ethyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 103275902
N-ethyl-2-[(5-fluoro-2-methylphenyl)methylamino]-N-methylpropanamide
CID 103108692
2-(2-ethyl-4-fluoro-N-methylanilino)acetic acid
CID 145054676
2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline
CID 79480861

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid (CID 120913271) is 2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid is CCC(C)CN(C)c1ccc(F)cc1CNC(C)C(=O)O.
What is the InChIKey of 2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid?
The InChIKey is ZMFXBJKMCVWIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-5-11(2)10-19(4)15-7-6-14(17)8-13(15)9-18-12(3)16(20)21/h6-8,11-12,18H,5,9-10H2,1-4H3,(H,20,21).
What are the key properties of 2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid?
2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 120913271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).