2-[hydroxy(2-hydroxyethyl)amino]ethyl 2-iodo-2-phenylacetate

C12H16INO4 — CID 163616388

IUPAC2-[hydroxy(2-hydroxyethyl)amino]ethyl 2-iodo-2-phenylacetate
SMILESO=C(OCCN(O)CCO)C(I)c1ccccc1
InChIInChI=1S/C12H16INO4/c13-11(10-4-2-1-3-5-10)12(16)18-9-7-14(17)6-8-15/h1-5,11,15,17H,6-9H2
InChIKeyJVIMPXDMMLUSPG-UHFFFAOYSA-N
MW365.17 g/mol
LogP1.39
Rot. Bonds7

About 2-[hydroxy(2-hydroxyethyl)amino]ethyl 2-iodo-2-phenylacetate

2-[hydroxy(2-hydroxyethyl)amino]ethyl 2-iodo-2-phenylacetate (PubChem CID 163616388) has the molecular formula C12H16INO4 and a molecular weight of 365.17 g/mol. Its IUPAC name is 2-[hydroxy(2-hydroxyethyl)amino]ethyl 2-iodo-2-phenylacetate.

Molecular Properties

Compound Name2-[hydroxy(2-hydroxyethyl)amino]ethyl 2-iodo-2-phenylacetate
PubChem CID163616388
Molecular FormulaC12H16INO4
Molecular Weight365.17 g/mol
Exact Mass365.01
IUPAC Name2-[hydroxy(2-hydroxyethyl)amino]ethyl 2-iodo-2-phenylacetate
SMILESO=C(OCCN(O)CCO)C(I)c1ccccc1
InChIInChI=1S/C12H16INO4/c13-11(10-4-2-1-3-5-10)12(16)18-9-7-14(17)6-8-15/h1-5,11,15,17H,6-9H2
InChIKeyJVIMPXDMMLUSPG-UHFFFAOYSA-N
XLogP1.39
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(2-hydroxyethyl)amino]ethyl 2-iodo-2-phenylacetate?
The IUPAC name of 2-[hydroxy(2-hydroxyethyl)amino]ethyl 2-iodo-2-phenylacetate (CID 163616388) is 2-[hydroxy(2-hydroxyethyl)amino]ethyl 2-iodo-2-phenylacetate.
What is the SMILES notation for 2-[hydroxy(2-hydroxyethyl)amino]ethyl 2-iodo-2-phenylacetate?
The canonical SMILES for 2-[hydroxy(2-hydroxyethyl)amino]ethyl 2-iodo-2-phenylacetate is O=C(OCCN(O)CCO)C(I)c1ccccc1.
What is the InChIKey of 2-[hydroxy(2-hydroxyethyl)amino]ethyl 2-iodo-2-phenylacetate?
The InChIKey is JVIMPXDMMLUSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO4/c13-11(10-4-2-1-3-5-10)12(16)18-9-7-14(17)6-8-15/h1-5,11,15,17H,6-9H2.
What are the key properties of 2-[hydroxy(2-hydroxyethyl)amino]ethyl 2-iodo-2-phenylacetate?
2-[hydroxy(2-hydroxyethyl)amino]ethyl 2-iodo-2-phenylacetate has a molecular weight of 365.17 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(2-hydroxyethyl)amino]ethyl 2-iodo-2-phenylacetate is sourced from PubChem (CID 163616388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).