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

C12H17NO5 — CID 104564131

IUPAC4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
SMILESCOCCOCCOc1cc(N)ccc1C(=O)O
InChIInChI=1S/C12H17NO5/c1-16-4-5-17-6-7-18-11-8-9(13)2-3-10(11)12(14)15/h2-3,8H,4-7,13H2,1H3,(H,14,15)
InChIKeyJQRXLEDVDVOCED-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.01
Rot. Bonds8

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

4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid (PubChem CID 104564131) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
PubChem CID104564131
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
SMILESCOCCOCCOc1cc(N)ccc1C(=O)O
InChIInChI=1S/C12H17NO5/c1-16-4-5-17-6-7-18-11-8-9(13)2-3-10(11)12(14)15/h2-3,8H,4-7,13H2,1H3,(H,14,15)
InChIKeyJQRXLEDVDVOCED-UHFFFAOYSA-N
XLogP1.01
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-amino-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl chloride
CID 102159784
4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106448425
4-amino-N-ethyl-2-[2-(2-methoxyethoxy)ethoxy]benzamide
CID 104559956
4-amino-2-[2-(3-methoxypropoxy)ethoxy]-N-methylbenzamide
CID 103176833
4-amino-2-[2-(3-methoxypropoxy)ethoxy]-N,N-dimethylbenzamide
CID 103176836
4-amino-2-nonoxybenzoic acid
CID 106954713
ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid
CID 90762646
4-amino-2-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid
CID 106954846
4-amino-2-(3-methylsulfanylpropoxy)benzoic acid
CID 106954863
4-amino-2-[2-(diethylamino)ethoxy]benzoic acid
CID 56992725
2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104560476

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid?
The IUPAC name of 4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid (CID 104564131) is 4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid.
What is the SMILES notation for 4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid?
The canonical SMILES for 4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid is COCCOCCOc1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid?
The InChIKey is JQRXLEDVDVOCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-16-4-5-17-6-7-18-11-8-9(13)2-3-10(11)12(14)15/h2-3,8H,4-7,13H2,1H3,(H,14,15).
What are the key properties of 4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid?
4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid has a molecular weight of 255.27 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid is sourced from PubChem (CID 104564131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).