3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid

C14H21NO5 — CID 106162257

IUPAC3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid
SMILESCOCC(CCO)NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO5/c1-19-10-12(5-7-16)15-6-8-20-13-4-2-3-11(9-13)14(17)18/h2-4,9,12,15-16H,5-8,10H2,1H3,(H,17,18)
InChIKeyMEXSGWQNVKPHQF-UHFFFAOYSA-N
MW283.32 g/mol
LogP0.75
Rot. Bonds10

About 3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid

3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid (PubChem CID 106162257) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid
PubChem CID106162257
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid
SMILESCOCC(CCO)NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO5/c1-19-10-12(5-7-16)15-6-8-20-13-4-2-3-11(9-13)14(17)18/h2-4,9,12,15-16H,5-8,10H2,1H3,(H,17,18)
InChIKeyMEXSGWQNVKPHQF-UHFFFAOYSA-N
XLogP0.75
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid
CID 103254857
3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
CID 103252192
3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid
CID 103258996
3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid
CID 93020031
3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid
CID 106231864
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid
CID 103253450
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid
CID 103259942
3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid
CID 103260045
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid (CID 106162257) is 3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid is COCC(CCO)NCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid?
The InChIKey is MEXSGWQNVKPHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-19-10-12(5-7-16)15-6-8-20-13-4-2-3-11(9-13)14(17)18/h2-4,9,12,15-16H,5-8,10H2,1H3,(H,17,18).
What are the key properties of 3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid?
3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid has a molecular weight of 283.32 g/mol, XLogP of 0.75, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 106162257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).