4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid

C12H16N2O4 — CID 106954840

IUPAC4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
SMILESCCN(C)C(=O)COc1cc(N)ccc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-3-14(2)11(15)7-18-10-6-8(13)4-5-9(10)12(16)17/h4-6H,3,7,13H2,1-2H3,(H,16,17)
InChIKeyUTSPTWWNZDVROX-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.82
Rot. Bonds5

About 4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid

4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid (PubChem CID 106954840) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
PubChem CID106954840
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
SMILESCCN(C)C(=O)COc1cc(N)ccc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-3-14(2)11(15)7-18-10-6-8(13)4-5-9(10)12(16)17/h4-6H,3,7,13H2,1-2H3,(H,16,17)
InChIKeyUTSPTWWNZDVROX-UHFFFAOYSA-N
XLogP0.82
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-chlorophenoxy)-N-ethyl-N-methylacetamide
CID 43309382
4-amino-2-[2-(diethylamino)ethoxy]benzoic acid
CID 56992725
2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
CID 43309744
[2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate
CID 61321408
methyl 4-amino-2-[2-(diethylamino)-2-oxoethoxy]benzoate
CID 106954939
4-amino-2-nonoxybenzoic acid
CID 106954713
4-amino-2-[2-(tert-butylamino)-2-oxoethoxy]benzoic acid
CID 106954735
2-(2-amino-5-methoxyphenoxy)-N-ethyl-N-methylacetamide
CID 102702283
3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid
CID 61379950
2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid
CID 43472834
4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 106954733
4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid
CID 106954896

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid (CID 106954840) is 4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid is CCN(C)C(=O)COc1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid?
The InChIKey is UTSPTWWNZDVROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-14(2)11(15)7-18-10-6-8(13)4-5-9(10)12(16)17/h4-6H,3,7,13H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid?
4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 106954840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).