4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid

C14H21NO4 — CID 103253499

IUPAC4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid
SMILESCCC(C)(O)CNCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO4/c1-3-14(2,18)10-15-8-9-19-12-6-4-11(5-7-12)13(16)17/h4-7,15,18H,3,8-10H2,1-2H3,(H,16,17)
InChIKeyFYZNBOGQKOVSPM-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.51
Rot. Bonds8

About 4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid

4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid (PubChem CID 103253499) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid
PubChem CID103253499
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid
SMILESCCC(C)(O)CNCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO4/c1-3-14(2,18)10-15-8-9-19-12-6-4-11(5-7-12)13(16)17/h4-7,15,18H,3,8-10H2,1-2H3,(H,16,17)
InChIKeyFYZNBOGQKOVSPM-UHFFFAOYSA-N
XLogP1.51
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.51
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-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid
CID 106257501
4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid
CID 103256246
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid
CID 103245358
3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid
CID 106294591
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744
4-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethoxy]benzoic acid
CID 103249066
4-[2-[(1-hydroxy-3-methylpentan-3-yl)amino]ethoxy]benzoic acid
CID 106178163
4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid
CID 103261463
4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid
CID 103264238
4-[2-(2-cyclopropylethylamino)ethoxy]benzoic acid
CID 103255061
4-[3-(4-tert-butylanilino)propoxy]benzoic acid
CID 14882817

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid (CID 103253499) is 4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid is CCC(C)(O)CNCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid?
The InChIKey is FYZNBOGQKOVSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-14(2,18)10-15-8-9-19-12-6-4-11(5-7-12)13(16)17/h4-7,15,18H,3,8-10H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid?
4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid has a molecular weight of 267.32 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 103253499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).