2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid

C14H21NO4 — CID 103265786

IUPAC2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid
SMILESCC(CO)C(C)NCCOc1ccccc1C(=O)O
InChIInChI=1S/C14H21NO4/c1-10(9-16)11(2)15-7-8-19-13-6-4-3-5-12(13)14(17)18/h3-6,10-11,15-16H,7-9H2,1-2H3,(H,17,18)
InChIKeyYBBNSHBJFROIOR-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.37
Rot. Bonds8

About 2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid

2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid (PubChem CID 103265786) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid
PubChem CID103265786
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid
SMILESCC(CO)C(C)NCCOc1ccccc1C(=O)O
InChIInChI=1S/C14H21NO4/c1-10(9-16)11(2)15-7-8-19-13-6-4-3-5-12(13)14(17)18/h3-6,10-11,15-16H,7-9H2,1-2H3,(H,17,18)
InChIKeyYBBNSHBJFROIOR-UHFFFAOYSA-N
XLogP1.37
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid
CID 106162362
2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid
CID 103258943
2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid
CID 103257832
2-[2-(2-propan-2-yloxyethylamino)ethoxy]benzoic acid
CID 103266487
2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid
CID 103257504
2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid
CID 103249717
2-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239179
2-[2-(tert-butylamino)ethoxy]benzoic acid
CID 103235164
2-(2-propan-2-yloxyethoxy)benzoic acid
CID 28604902
2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 104552539
2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
CID 103237137
2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid
CID 106178113

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid (CID 103265786) is 2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid is CC(CO)C(C)NCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid?
The InChIKey is YBBNSHBJFROIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-10(9-16)11(2)15-7-8-19-13-6-4-3-5-12(13)14(17)18/h3-6,10-11,15-16H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid?
2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid has a molecular weight of 267.32 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 103265786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).