amino 2-(4-ethyl-3-iodophenyl)-2-methylpropanoate

C12H16INO2 — CID 118670109

IUPACamino 2-(4-ethyl-3-iodophenyl)-2-methylpropanoate
SMILESCCc1ccc(C(C)(C)C(=O)ON)cc1I
InChIInChI=1S/C12H16INO2/c1-4-8-5-6-9(7-10(8)13)12(2,3)11(15)16-14/h5-7H,4,14H2,1-3H3
InChIKeyJFVFXFCJXAIINA-UHFFFAOYSA-N
MW333.17 g/mol
LogP2.55
Rot. Bonds3

About amino 2-(4-ethyl-3-iodophenyl)-2-methylpropanoate

amino 2-(4-ethyl-3-iodophenyl)-2-methylpropanoate (PubChem CID 118670109) has the molecular formula C12H16INO2 and a molecular weight of 333.17 g/mol. Its IUPAC name is amino 2-(4-ethyl-3-iodophenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameamino 2-(4-ethyl-3-iodophenyl)-2-methylpropanoate
PubChem CID118670109
Molecular FormulaC12H16INO2
Molecular Weight333.17 g/mol
Exact Mass333.02
IUPAC Nameamino 2-(4-ethyl-3-iodophenyl)-2-methylpropanoate
SMILESCCc1ccc(C(C)(C)C(=O)ON)cc1I
InChIInChI=1S/C12H16INO2/c1-4-8-5-6-9(7-10(8)13)12(2,3)11(15)16-14/h5-7H,4,14H2,1-3H3
InChIKeyJFVFXFCJXAIINA-UHFFFAOYSA-N
XLogP2.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 amino 2-(4-ethyl-3-iodophenyl)-2-methylpropanoate?
The IUPAC name of amino 2-(4-ethyl-3-iodophenyl)-2-methylpropanoate (CID 118670109) is amino 2-(4-ethyl-3-iodophenyl)-2-methylpropanoate.
What is the SMILES notation for amino 2-(4-ethyl-3-iodophenyl)-2-methylpropanoate?
The canonical SMILES for amino 2-(4-ethyl-3-iodophenyl)-2-methylpropanoate is CCc1ccc(C(C)(C)C(=O)ON)cc1I.
What is the InChIKey of amino 2-(4-ethyl-3-iodophenyl)-2-methylpropanoate?
The InChIKey is JFVFXFCJXAIINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO2/c1-4-8-5-6-9(7-10(8)13)12(2,3)11(15)16-14/h5-7H,4,14H2,1-3H3.
What are the key properties of amino 2-(4-ethyl-3-iodophenyl)-2-methylpropanoate?
amino 2-(4-ethyl-3-iodophenyl)-2-methylpropanoate has a molecular weight of 333.17 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-(4-ethyl-3-iodophenyl)-2-methylpropanoate is sourced from PubChem (CID 118670109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).