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

C15H23NO4 — CID 106178163

IUPAC4-[2-[(1-hydroxy-3-methylpentan-3-yl)amino]ethoxy]benzoic acid
SMILESCCC(C)(CCO)NCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H23NO4/c1-3-15(2,8-10-17)16-9-11-20-13-6-4-12(5-7-13)14(18)19/h4-7,16-17H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyFDHLJRLWRGFTGW-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.90
Rot. Bonds9

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

4-[2-[(1-hydroxy-3-methylpentan-3-yl)amino]ethoxy]benzoic acid (PubChem CID 106178163) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-[2-[(1-hydroxy-3-methylpentan-3-yl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1-hydroxy-3-methylpentan-3-yl)amino]ethoxy]benzoic acid
PubChem CID106178163
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name4-[2-[(1-hydroxy-3-methylpentan-3-yl)amino]ethoxy]benzoic acid
SMILESCCC(C)(CCO)NCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H23NO4/c1-3-15(2,8-10-17)16-9-11-20-13-6-4-12(5-7-13)14(18)19/h4-7,16-17H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyFDHLJRLWRGFTGW-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

4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid
CID 103261463
4-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethoxy]benzoic acid
CID 103249066
N-[2-(4-methoxyphenoxy)ethyl]-3-methylpentan-3-amine
CID 113253720
4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid
CID 103253499
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
N-[2-(4-bromophenoxy)ethyl]-3-methylpentan-3-amine
CID 106328670
4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid
CID 106257501
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
CID 106168479
4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid
CID 103237002
3-[(1-hydroxy-3-methylpentan-3-yl)amino]propanoic acid
CID 106175375

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-hydroxy-3-methylpentan-3-yl)amino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(1-hydroxy-3-methylpentan-3-yl)amino]ethoxy]benzoic acid (CID 106178163) is 4-[2-[(1-hydroxy-3-methylpentan-3-yl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(1-hydroxy-3-methylpentan-3-yl)amino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(1-hydroxy-3-methylpentan-3-yl)amino]ethoxy]benzoic acid is CCC(C)(CCO)NCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(1-hydroxy-3-methylpentan-3-yl)amino]ethoxy]benzoic acid?
The InChIKey is FDHLJRLWRGFTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-15(2,8-10-17)16-9-11-20-13-6-4-12(5-7-13)14(18)19/h4-7,16-17H,3,8-11H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-[(1-hydroxy-3-methylpentan-3-yl)amino]ethoxy]benzoic acid?
4-[2-[(1-hydroxy-3-methylpentan-3-yl)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 4-[2-[(1-hydroxy-3-methylpentan-3-yl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 106178163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).