methyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate

C13H18INO2 — CID 43787152

IUPACmethyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(C)c1ccc(I)cc1
InChIInChI=1S/C13H18INO2/c1-9(10-5-7-11(14)8-6-10)15-13(2,3)12(16)17-4/h5-9,15H,1-4H3
InChIKeyODCNWRNFKQFZCO-UHFFFAOYSA-N
MW347.20 g/mol
LogP2.89
Rot. Bonds4

About methyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate

methyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate (PubChem CID 43787152) has the molecular formula C13H18INO2 and a molecular weight of 347.20 g/mol. Its IUPAC name is methyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate
PubChem CID43787152
Molecular FormulaC13H18INO2
Molecular Weight347.20 g/mol
Exact Mass347.04
IUPAC Namemethyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(C)c1ccc(I)cc1
InChIInChI=1S/C13H18INO2/c1-9(10-5-7-11(14)8-6-10)15-13(2,3)12(16)17-4/h5-9,15H,1-4H3
InChIKeyODCNWRNFKQFZCO-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methyl-2-[1-(3-methylphenyl)ethylamino]propanoate
CID 43787172
methyl 2-[1-(3-hydroxyphenyl)ethylamino]-2-methylpropanoate
CID 43726102
methyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate
CID 43725974
2,2,2-trifluoro-N-[1-(4-iodophenyl)ethyl]acetamide
CID 21035206
N-[1-(4-iodophenyl)ethyl]-2-methoxy-2-methylpropan-1-amine
CID 115728734
dimethyl 2,2-bis(4-iodoanilino)propanedioate
CID 13331486
2-methyl-2-[1-(4-propan-2-ylphenyl)ethylamino]propanamide
CID 61219195
methyl 2-methyl-2-[1-(2,4,5-trimethylphenyl)ethylamino]propanoate
CID 43725782
methyl 2-methyl-2-(3-methylbutan-2-ylamino)propanoate
CID 43726051
methyl 2-[1-(2,4-dimethoxyphenyl)ethylamino]-2-methylpropanoate
CID 43726039
methyl 2-methyl-2-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]propanoate
CID 43787224
methyl 2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-methylpropanoate
CID 43726174

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate (CID 43787152) is methyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate is COC(=O)C(C)(C)NC(C)c1ccc(I)cc1.
What is the InChIKey of methyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate?
The InChIKey is ODCNWRNFKQFZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO2/c1-9(10-5-7-11(14)8-6-10)15-13(2,3)12(16)17-4/h5-9,15H,1-4H3.
What are the key properties of methyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate?
methyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate has a molecular weight of 347.20 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate is sourced from PubChem (CID 43787152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).