4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid

C13H18FNO3 — CID 103257010

IUPAC4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid
SMILESCc1cc(F)ccc1CCNCC(O)CC(=O)O
InChIInChI=1S/C13H18FNO3/c1-9-6-11(14)3-2-10(9)4-5-15-8-12(16)7-13(17)18/h2-3,6,12,15-16H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyXRHKMHKVERZBDY-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.10
Rot. Bonds7

About 4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid

4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid (PubChem CID 103257010) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid
PubChem CID103257010
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid
SMILESCc1cc(F)ccc1CCNCC(O)CC(=O)O
InChIInChI=1S/C13H18FNO3/c1-9-6-11(14)3-2-10(9)4-5-15-8-12(16)7-13(17)18/h2-3,6,12,15-16H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyXRHKMHKVERZBDY-UHFFFAOYSA-N
XLogP1.10
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid
CID 103256406
2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide
CID 103257000
3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile
CID 103367404
3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid
CID 115123097
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
N'-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442462
4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid
CID 115123124
2-[3-[2-(4-fluoro-2-methylphenyl)ethylamino]azetidin-3-yl]acetic acid
CID 107142864
4-fluoro-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylbenzamide
CID 115745663
1-[2-(4-fluoro-2-methylphenyl)ethylamino]-2,3-dimethylbutan-2-ol
CID 114493387
2-(4-fluoro-2-methylphenyl)-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 106724029
5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103257001

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid (CID 103257010) is 4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid is Cc1cc(F)ccc1CCNCC(O)CC(=O)O.
What is the InChIKey of 4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid?
The InChIKey is XRHKMHKVERZBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-9-6-11(14)3-2-10(9)4-5-15-8-12(16)7-13(17)18/h2-3,6,12,15-16H,4-5,7-8H2,1H3,(H,17,18).
What are the key properties of 4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid?
4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 103257010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).