3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid

C15H23NO4 — CID 106294591

IUPAC3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid
SMILESCCCC(C)(O)CNCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C15H23NO4/c1-3-7-15(2,19)11-16-8-9-20-13-6-4-5-12(10-13)14(17)18/h4-6,10,16,19H,3,7-9,11H2,1-2H3,(H,17,18)
InChIKeyNIFLHSQCPADTMY-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.90
Rot. Bonds9

About 3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid

3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid (PubChem CID 106294591) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid
PubChem CID106294591
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid
SMILESCCCC(C)(O)CNCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C15H23NO4/c1-3-7-15(2,19)11-16-8-9-20-13-6-4-5-12(10-13)14(17)18/h4-6,10,16,19H,3,7-9,11H2,1-2H3,(H,17,18)
InChIKeyNIFLHSQCPADTMY-UHFFFAOYSA-N
XLogP1.90
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.90
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-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid
CID 103263163
3-[2-[(1-ethylcyclobutyl)amino]ethoxy]benzoic acid
CID 103264761
4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid
CID 103253499
3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid
CID 103258996
3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904
3-[2-(3,5-difluoroanilino)ethoxy]benzoic acid
CID 103236084
2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid
CID 79624459
N-(2-hydroxy-2-methylbutyl)-3-propoxybenzamide
CID 65112128

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid (CID 106294591) is 3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid is CCCC(C)(O)CNCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid?
The InChIKey is NIFLHSQCPADTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-7-15(2,19)11-16-8-9-20-13-6-4-5-12(10-13)14(17)18/h4-6,10,16,19H,3,7-9,11H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid?
3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 106294591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).