3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid

C15H23NO4 — CID 103258996

IUPAC3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid
SMILESCCC(CCO)CNCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C15H23NO4/c1-2-12(6-8-17)11-16-7-9-20-14-5-3-4-13(10-14)15(18)19/h3-5,10,12,16-17H,2,6-9,11H2,1H3,(H,18,19)
InChIKeyBAVBHQGMOBISCP-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.76
Rot. Bonds10

About 3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid

3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid (PubChem CID 103258996) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid
PubChem CID103258996
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid
SMILESCCC(CCO)CNCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C15H23NO4/c1-2-12(6-8-17)11-16-7-9-20-14-5-3-4-13(10-14)15(18)19/h3-5,10,12,16-17H,2,6-9,11H2,1H3,(H,18,19)
InChIKeyBAVBHQGMOBISCP-UHFFFAOYSA-N
XLogP1.76
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.76
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

3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid
CID 106162257
4-[2-(2-ethylhexylamino)ethoxy]benzoic acid
CID 107816740
3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid
CID 103263163
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid
CID 106231864
3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid
CID 106294591
3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid
CID 106435947
3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid
CID 103243274
3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid
CID 103243828
3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
CID 103252192

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid (CID 103258996) is 3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid is CCC(CCO)CNCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid?
The InChIKey is BAVBHQGMOBISCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-2-12(6-8-17)11-16-7-9-20-14-5-3-4-13(10-14)15(18)19/h3-5,10,12,16-17H,2,6-9,11H2,1H3,(H,18,19).
What are the key properties of 3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid?
3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.76, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 103258996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).