4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid

C14H21NO4 — CID 103264238

IUPAC4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid
SMILESCC(C)C(O)CNCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO4/c1-10(2)13(16)9-15-7-8-19-12-5-3-11(4-6-12)14(17)18/h3-6,10,13,15-16H,7-9H2,1-2H3,(H,17,18)
InChIKeyQHKDUFVYRYQBLS-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.37
Rot. Bonds8

About 4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid

4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid (PubChem CID 103264238) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid
PubChem CID103264238
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid
SMILESCC(C)C(O)CNCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO4/c1-10(2)13(16)9-15-7-8-19-12-5-3-11(4-6-12)14(17)18/h3-6,10,13,15-16H,7-9H2,1-2H3,(H,17,18)
InChIKeyQHKDUFVYRYQBLS-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
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-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744
4-[2-(2-ethylhexylamino)ethoxy]benzoic acid
CID 107816740
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid
CID 103263680
4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid
CID 103253499
4-[2-(2-cyclopropylethylamino)ethoxy]benzoic acid
CID 103255061
4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid
CID 103256246
4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid
CID 106257501
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid
CID 103245358
4-(4-methylpentoxy)benzoic acid
CID 22645282
4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid
CID 103237002

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid (CID 103264238) is 4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid is CC(C)C(O)CNCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid?
The InChIKey is QHKDUFVYRYQBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-10(2)13(16)9-15-7-8-19-12-5-3-11(4-6-12)14(17)18/h3-6,10,13,15-16H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid?
4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid has a molecular weight of 267.32 g/mol, XLogP of 1.37, 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-3-methylbutyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 103264238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).