2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid

C14H20FNO3 — CID 79801718

IUPAC2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid
SMILESCCC(C)(NCCCOc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H20FNO3/c1-3-14(2,13(17)18)16-9-4-10-19-12-7-5-11(15)6-8-12/h5-8,16H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyXURJFUHOYPPNJE-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.44
Rot. Bonds8

About 2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid

2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid (PubChem CID 79801718) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid
PubChem CID79801718
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid
SMILESCCC(C)(NCCCOc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H20FNO3/c1-3-14(2,13(17)18)16-9-4-10-19-12-7-5-11(15)6-8-12/h5-8,16H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyXURJFUHOYPPNJE-UHFFFAOYSA-N
XLogP2.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.44
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-methyl-2-[2-(2-methylphenoxy)ethylamino]butanoic acid
CID 79789369
2-[3-(4-fluorophenoxy)propanoylamino]-2-methylpentanoic acid
CID 43618706
2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid
CID 79789400
2-(3-fluoropropylamino)-2-methylbutanoic acid
CID 81114600
4-(4-fluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid
CID 64706231
2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid
CID 60710409
2-[2-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 114994555
1-[4-[3-(4-fluorophenoxy)propylamino]phenyl]ethanone
CID 78820464
5-(4-fluorophenoxy)-2-methyl-2-(propylamino)pentan-1-ol
CID 64803546
2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid
CID 79789268
3-[3-(4-fluorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid
CID 81367166
N-chloro-2-(4-fluorophenoxy)ethanamine
CID 118373465

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid (CID 79801718) is 2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid is CCC(C)(NCCCOc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid?
The InChIKey is XURJFUHOYPPNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-3-14(2,13(17)18)16-9-4-10-19-12-7-5-11(15)6-8-12/h5-8,16H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid?
2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79801718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).