2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid

C14H20FNO3 — CID 65055942

IUPAC2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(C)c1ccc(F)cc1O)C(=O)O
InChIInChI=1S/C14H20FNO3/c1-4-7-14(3,13(18)19)16-9(2)11-6-5-10(15)8-12(11)17/h5-6,8-9,16-17H,4,7H2,1-3H3,(H,18,19)
InChIKeyVWJUSKKOTMCFHE-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.83
Rot. Bonds6

About 2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid

2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid (PubChem CID 65055942) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid
PubChem CID65055942
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(C)c1ccc(F)cc1O)C(=O)O
InChIInChI=1S/C14H20FNO3/c1-4-7-14(3,13(18)19)16-9(2)11-6-5-10(15)8-12(11)17/h5-6,8-9,16-17H,4,7H2,1-3H3,(H,18,19)
InChIKeyVWJUSKKOTMCFHE-UHFFFAOYSA-N
XLogP2.83
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid
CID 65055932
2-[(5-fluoro-2-hydroxybenzoyl)amino]-2-methylpentanoic acid
CID 115298445
2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid
CID 120516951
5-fluoro-2-[1-(propylamino)ethyl]phenol
CID 63064581
5-fluoro-2-[1-(pentan-2-ylamino)ethyl]phenol
CID 63066523
5-fluoro-2-[1-(2,3,3-trimethylbutylamino)ethyl]phenol
CID 83142009
2-methyl-2-[(2-methyl-1-phenylpropyl)amino]pentanoic acid
CID 65055783
acetic acid;2-[2-(tert-butylamino)-1-hydroxyethyl]-5-fluorophenol
CID 138473211
2-[1-[4-(dimethylamino)phenyl]ethylamino]-2-methylpentanoic acid
CID 65055305
2-[1-(5-fluoro-2-pyridinyl)propylamino]-2-methylpentanoic acid
CID 112586666
5-fluoro-2-[1-(1-phenylethylamino)ethyl]phenol
CID 55148602
5-fluoro-2-[1-(2,2,2-trifluoroethylamino)ethyl]phenol
CID 63064753

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid (CID 65055942) is 2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid is CCCC(C)(NC(C)c1ccc(F)cc1O)C(=O)O.
What is the InChIKey of 2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid?
The InChIKey is VWJUSKKOTMCFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-4-7-14(3,13(18)19)16-9(2)11-6-5-10(15)8-12(11)17/h5-6,8-9,16-17H,4,7H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid?
2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid is sourced from PubChem (CID 65055942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).