2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride

C13H19ClINO2 — CID 2893252

IUPAC2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride
SMILESCC(C)N(C)CCOC(=O)c1ccccc1I.Cl
InChIInChI=1S/C13H18INO2.ClH/c1-10(2)15(3)8-9-17-13(16)11-6-4-5-7-12(11)14;/h4-7,10H,8-9H2,1-3H3;1H
InChIKeyPYURRRIOJBEWAM-UHFFFAOYSA-N
MW383.66 g/mol
LogP3.21
Rot. Bonds5

About 2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride

2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride (PubChem CID 2893252) has the molecular formula C13H19ClINO2 and a molecular weight of 383.66 g/mol. Its IUPAC name is 2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride.

Molecular Properties

Compound Name2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride
PubChem CID2893252
Molecular FormulaC13H19ClINO2
Molecular Weight383.66 g/mol
Exact Mass383.01
IUPAC Name2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride
SMILESCC(C)N(C)CCOC(=O)c1ccccc1I.Cl
InChIInChI=1S/C13H18INO2.ClH/c1-10(2)15(3)8-9-17-13(16)11-6-4-5-7-12(11)14;/h4-7,10H,8-9H2,1-3H3;1H
InChIKeyPYURRRIOJBEWAM-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.66
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride 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

2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate
CID 2275476
6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate
CID 4926782
(3-ethoxy-3-oxopropyl) 2-iodobenzoate
CID 119090059
2-(dimethylamino)ethyl 2-(2-hydroxyacetyl)benzoate
CID 2329503
2-iodo-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82951561
[(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate
CID 989930
(2-amino-2-oxoethyl) 2-iodobenzoate
CID 2509670
2-(dimethylamino)ethyl 2-fluorobenzoate
CID 3546835
2-(dimethylamino)ethyl 9-oxofluorene-4-carboxylate
CID 7730694
2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide
CID 162466929
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate
CID 2509775
methyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate
CID 100647713

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride?
The IUPAC name of 2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride (CID 2893252) is 2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride.
What is the SMILES notation for 2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride?
The canonical SMILES for 2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride is CC(C)N(C)CCOC(=O)c1ccccc1I.Cl.
What is the InChIKey of 2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride?
The InChIKey is PYURRRIOJBEWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO2.ClH/c1-10(2)15(3)8-9-17-13(16)11-6-4-5-7-12(11)14;/h4-7,10H,8-9H2,1-3H3;1H.
What are the key properties of 2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride?
2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride has a molecular weight of 383.66 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride is sourced from PubChem (CID 2893252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).