2-[ethyl(methyl)amino]ethyl 4-iodobenzoate

C12H16INO2 — CID 170392957

IUPAC2-[ethyl(methyl)amino]ethyl 4-iodobenzoate
SMILESCCN(C)CCOC(=O)c1ccc(I)cc1
InChIInChI=1S/C12H16INO2/c1-3-14(2)8-9-16-12(15)10-4-6-11(13)7-5-10/h4-7H,3,8-9H2,1-2H3
InChIKeyXVIPDXBCBIOUGQ-UHFFFAOYSA-N
MW333.17 g/mol
LogP2.40
Rot. Bonds5

About 2-[ethyl(methyl)amino]ethyl 4-iodobenzoate

2-[ethyl(methyl)amino]ethyl 4-iodobenzoate (PubChem CID 170392957) has the molecular formula C12H16INO2 and a molecular weight of 333.17 g/mol. Its IUPAC name is 2-[ethyl(methyl)amino]ethyl 4-iodobenzoate.

Molecular Properties

Compound Name2-[ethyl(methyl)amino]ethyl 4-iodobenzoate
PubChem CID170392957
Molecular FormulaC12H16INO2
Molecular Weight333.17 g/mol
Exact Mass333.02
IUPAC Name2-[ethyl(methyl)amino]ethyl 4-iodobenzoate
SMILESCCN(C)CCOC(=O)c1ccc(I)cc1
InChIInChI=1S/C12H16INO2/c1-3-14(2)8-9-16-12(15)10-4-6-11(13)7-5-10/h4-7H,3,8-9H2,1-2H3
InChIKeyXVIPDXBCBIOUGQ-UHFFFAOYSA-N
XLogP2.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 52.40
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

hexadecyl 4-iodobenzoate
CID 68623259
2-trimethylsilylethyl 4-iodobenzoate
CID 11290981
[4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride
CID 43833393
dodecyl 4-(4-iodophenyl)benzoate
CID 121325045
2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate
CID 139952651
bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953179
3-triethoxysilylpropyl 4-iodobenzoate
CID 153491390
[3-(2-ethoxyethoxy)-3-oxopropyl] 4-iodobenzoate
CID 125468929
silylmethyl 4-iodobenzoate
CID 157209971
2-methylbutyl 4-iodobenzoate
CID 71343005
2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
CID 2929493

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(methyl)amino]ethyl 4-iodobenzoate?
The IUPAC name of 2-[ethyl(methyl)amino]ethyl 4-iodobenzoate (CID 170392957) is 2-[ethyl(methyl)amino]ethyl 4-iodobenzoate.
What is the SMILES notation for 2-[ethyl(methyl)amino]ethyl 4-iodobenzoate?
The canonical SMILES for 2-[ethyl(methyl)amino]ethyl 4-iodobenzoate is CCN(C)CCOC(=O)c1ccc(I)cc1.
What is the InChIKey of 2-[ethyl(methyl)amino]ethyl 4-iodobenzoate?
The InChIKey is XVIPDXBCBIOUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO2/c1-3-14(2)8-9-16-12(15)10-4-6-11(13)7-5-10/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 2-[ethyl(methyl)amino]ethyl 4-iodobenzoate?
2-[ethyl(methyl)amino]ethyl 4-iodobenzoate has a molecular weight of 333.17 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(methyl)amino]ethyl 4-iodobenzoate is sourced from PubChem (CID 170392957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).