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

C14H21NO6 — CID 104564096

IUPAC3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
SMILESCOCCOCCOCCOc1ccc(C(=O)O)cc1N
InChIInChI=1S/C14H21NO6/c1-18-4-5-19-6-7-20-8-9-21-13-3-2-11(14(16)17)10-12(13)15/h2-3,10H,4-9,15H2,1H3,(H,16,17)
InChIKeyUNBVDGNSBJTAJE-UHFFFAOYSA-N
MW299.32 g/mol
LogP1.03
Rot. Bonds11

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

3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid (PubChem CID 104564096) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is 3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
PubChem CID104564096
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
SMILESCOCCOCCOCCOc1ccc(C(=O)O)cc1N
InChIInChI=1S/C14H21NO6/c1-18-4-5-19-6-7-20-8-9-21-13-3-2-11(14(16)17)10-12(13)15/h2-3,10H,4-9,15H2,1H3,(H,16,17)
InChIKeyUNBVDGNSBJTAJE-UHFFFAOYSA-N
XLogP1.03
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103
3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786
3-amino-4-(2-methoxyethoxy)-N,N-dimethylbenzamide
CID 82991549
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
3-amino-4-(2-propoxyethoxy)benzamide
CID 63684317
3-amino-4-(4-methylpentoxy)benzoic acid
CID 54888195
3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
CID 103177358
5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]aniline
CID 104559855
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate
CID 61484298
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid?
The IUPAC name of 3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid (CID 104564096) is 3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid.
What is the SMILES notation for 3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid?
The canonical SMILES for 3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid is COCCOCCOCCOc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid?
The InChIKey is UNBVDGNSBJTAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-18-4-5-19-6-7-20-8-9-21-13-3-2-11(14(16)17)10-12(13)15/h2-3,10H,4-9,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid?
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid has a molecular weight of 299.32 g/mol, XLogP of 1.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid is sourced from PubChem (CID 104564096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).