4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid

C16H25NO4 — CID 106257501

IUPAC4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid
SMILESCCC(CC)(CO)CNCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H25NO4/c1-3-16(4-2,12-18)11-17-9-10-21-14-7-5-13(6-8-14)15(19)20/h5-8,17-18H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyDACUZTIXVQLOOD-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.15
Rot. Bonds10

About 4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid

4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid (PubChem CID 106257501) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid
PubChem CID106257501
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid
SMILESCCC(CC)(CO)CNCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H25NO4/c1-3-16(4-2,12-18)11-17-9-10-21-14-7-5-13(6-8-14)15(19)20/h5-8,17-18H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyDACUZTIXVQLOOD-UHFFFAOYSA-N
XLogP2.15
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.15
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

4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid
CID 103253499
4-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethoxy]benzoic acid
CID 103249066
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid
CID 103256246
4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid
CID 103245358
4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid
CID 103261463
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744
4-[2-[(1-hydroxy-3-methylpentan-3-yl)amino]ethoxy]benzoic acid
CID 106178163
4-[2-(2-ethylhexylamino)ethoxy]benzoic acid
CID 107816740
4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid
CID 103264238
N-[2-ethyl-2-(hydroxymethyl)butyl]-4-prop-2-enoxybenzamide
CID 103843312
4-[2-(2-cyclopropylethylamino)ethoxy]benzoic acid
CID 103255061

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid (CID 106257501) is 4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid is CCC(CC)(CO)CNCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid?
The InChIKey is DACUZTIXVQLOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-3-16(4-2,12-18)11-17-9-10-21-14-7-5-13(6-8-14)15(19)20/h5-8,17-18H,3-4,9-12H2,1-2H3,(H,19,20).
What are the key properties of 4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid?
4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 106257501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).