3-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid

C16H25FN2O2 — CID 120913149

IUPAC3-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid
SMILESCCC(C)CN(C)c1ccc(F)cc1CNCCC(=O)O
InChIInChI=1S/C16H25FN2O2/c1-4-12(2)11-19(3)15-6-5-14(17)9-13(15)10-18-8-7-16(20)21/h5-6,9,12,18H,4,7-8,10-11H2,1-3H3,(H,20,21)
InChIKeyNRAKPKNFPWRDLU-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.87
Rot. Bonds9

About 3-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid

3-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid (PubChem CID 120913149) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid
PubChem CID120913149
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name3-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid
SMILESCCC(C)CN(C)c1ccc(F)cc1CNCCC(=O)O
InChIInChI=1S/C16H25FN2O2/c1-4-12(2)11-19(3)15-6-5-14(17)9-13(15)10-18-8-7-16(20)21/h5-6,9,12,18H,4,7-8,10-11H2,1-3H3,(H,20,21)
InChIKeyNRAKPKNFPWRDLU-UHFFFAOYSA-N
XLogP2.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid
CID 120913271
4-fluoro-N-methyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 43313970
2-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline
CID 43314003
1-[4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]propan-2-ol
CID 55147418
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
3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43466684
2-(2-ethyl-4-fluoro-N-methylanilino)acetic acid
CID 145054676
3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide
CID 106916871
N-benzyl-2-(ethylaminomethyl)-4-fluoro-N-methylaniline
CID 43313735
2-[2-(ethylaminomethyl)-4-fluoro-N-methylanilino]propan-1-ol
CID 113426132

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid (CID 120913149) is 3-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid is CCC(C)CN(C)c1ccc(F)cc1CNCCC(=O)O.
What is the InChIKey of 3-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid?
The InChIKey is NRAKPKNFPWRDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-4-12(2)11-19(3)15-6-5-14(17)9-13(15)10-18-8-7-16(20)21/h5-6,9,12,18H,4,7-8,10-11H2,1-3H3,(H,20,21).
What are the key properties of 3-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid?
3-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 120913149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).