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

C13H18INO2 — CID 2275476

IUPAC2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate
SMILESCC(C)N(C)CCOC(=O)c1ccccc1I
InChIInChI=1S/C13H18INO2/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
InChIKeyABLQAYIYAYIVAQ-UHFFFAOYSA-N
MW347.20 g/mol
LogP2.79
Rot. Bonds5

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

2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate (PubChem CID 2275476) has the molecular formula C13H18INO2 and a molecular weight of 347.20 g/mol. Its IUPAC name is 2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate.

Molecular Properties

Compound Name2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate
PubChem CID2275476
Molecular FormulaC13H18INO2
Molecular Weight347.20 g/mol
Exact Mass347.04
IUPAC Name2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate
SMILESCC(C)N(C)CCOC(=O)c1ccccc1I
InChIInChI=1S/C13H18INO2/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
InChIKeyABLQAYIYAYIVAQ-UHFFFAOYSA-N
XLogP2.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride
CID 2893252
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?
The IUPAC name of 2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate (CID 2275476) is 2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate.
What is the SMILES notation for 2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate?
The canonical SMILES for 2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate is CC(C)N(C)CCOC(=O)c1ccccc1I.
What is the InChIKey of 2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate?
The InChIKey is ABLQAYIYAYIVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO2/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.
What are the key properties of 2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate?
2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate has a molecular weight of 347.20 g/mol, XLogP of 2.79, 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 is sourced from PubChem (CID 2275476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).