4-(2-aminoethoxy)-2-methylbenzene-1,3-dicarboxylic acid

C11H13NO5 — CID 174498214

IUPAC4-(2-aminoethoxy)-2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)ccc(OCCN)c1C(=O)O
InChIInChI=1S/C11H13NO5/c1-6-7(10(13)14)2-3-8(17-5-4-12)9(6)11(15)16/h2-3H,4-5,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyYHTPTDMKNKCAKU-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.73
Rot. Bonds5

About 4-(2-aminoethoxy)-2-methylbenzene-1,3-dicarboxylic acid

4-(2-aminoethoxy)-2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174498214) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-aminoethoxy)-2-methylbenzene-1,3-dicarboxylic acid
PubChem CID174498214
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name4-(2-aminoethoxy)-2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)ccc(OCCN)c1C(=O)O
InChIInChI=1S/C11H13NO5/c1-6-7(10(13)14)2-3-8(17-5-4-12)9(6)11(15)16/h2-3H,4-5,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyYHTPTDMKNKCAKU-UHFFFAOYSA-N
XLogP0.73
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(2-aminoethoxy)-2-methylbenzene-1,3-dicarboxylic acid (CID 174498214) is 4-(2-aminoethoxy)-2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(2-aminoethoxy)-2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(2-aminoethoxy)-2-methylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)ccc(OCCN)c1C(=O)O.
What is the InChIKey of 4-(2-aminoethoxy)-2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is YHTPTDMKNKCAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-6-7(10(13)14)2-3-8(17-5-4-12)9(6)11(15)16/h2-3H,4-5,12H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(2-aminoethoxy)-2-methylbenzene-1,3-dicarboxylic acid?
4-(2-aminoethoxy)-2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 239.23 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174498214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).