(3-acetamido-4-hydroxyphenyl)arsonic acid;N-ethylethanamine

C12H21AsN2O5 — CID 10799

IUPAC(3-acetamido-4-hydroxyphenyl)arsonic acid;N-ethylethanamine
SMILESCC(=O)Nc1cc([As](=O)(O)O)ccc1O.CCNCC
InChIInChI=1S/C8H10AsNO5.C4H11N/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12;1-3-5-4-2/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);5H,3-4H2,1-2H3
InChIKeySTEOHWLXOZVVIU-UHFFFAOYSA-N
MW348.23 g/mol
LogP-0.47
Rot. Bonds4

About (3-acetamido-4-hydroxyphenyl)arsonic acid;N-ethylethanamine

(3-acetamido-4-hydroxyphenyl)arsonic acid;N-ethylethanamine (PubChem CID 10799) has the molecular formula C12H21AsN2O5 and a molecular weight of 348.23 g/mol. Its IUPAC name is (3-acetamido-4-hydroxyphenyl)arsonic acid;N-ethylethanamine.

Molecular Properties

Compound Name(3-acetamido-4-hydroxyphenyl)arsonic acid;N-ethylethanamine
PubChem CID10799
Molecular FormulaC12H21AsN2O5
Molecular Weight348.23 g/mol
Exact Mass348.07
IUPAC Name(3-acetamido-4-hydroxyphenyl)arsonic acid;N-ethylethanamine
SMILESCC(=O)Nc1cc([As](=O)(O)O)ccc1O.CCNCC
InChIInChI=1S/C8H10AsNO5.C4H11N/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12;1-3-5-4-2/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);5H,3-4H2,1-2H3
InChIKeySTEOHWLXOZVVIU-UHFFFAOYSA-N
XLogP-0.47
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetamido-4-hydroxyphenyl)arsonic acid;N-ethylethanamine?
The IUPAC name of (3-acetamido-4-hydroxyphenyl)arsonic acid;N-ethylethanamine (CID 10799) is (3-acetamido-4-hydroxyphenyl)arsonic acid;N-ethylethanamine.
What is the SMILES notation for (3-acetamido-4-hydroxyphenyl)arsonic acid;N-ethylethanamine?
The canonical SMILES for (3-acetamido-4-hydroxyphenyl)arsonic acid;N-ethylethanamine is CC(=O)Nc1cc([As](=O)(O)O)ccc1O.CCNCC.
What is the InChIKey of (3-acetamido-4-hydroxyphenyl)arsonic acid;N-ethylethanamine?
The InChIKey is STEOHWLXOZVVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C4H11N/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12;1-3-5-4-2/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);5H,3-4H2,1-2H3.
What are the key properties of (3-acetamido-4-hydroxyphenyl)arsonic acid;N-ethylethanamine?
(3-acetamido-4-hydroxyphenyl)arsonic acid;N-ethylethanamine has a molecular weight of 348.23 g/mol, XLogP of -0.47, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-4-hydroxyphenyl)arsonic acid;N-ethylethanamine is sourced from PubChem (CID 10799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).