methyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate

C11H14INO2 — CID 88925202

IUPACmethyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(C(C)NI)cc1C
InChIInChI=1S/C11H14INO2/c1-7-6-9(8(2)13-12)4-5-10(7)11(14)15-3/h4-6,8,13H,1-3H3
InChIKeyFXQKCTNRGJTQHJ-UHFFFAOYSA-N
MW319.14 g/mol
LogP2.78
Rot. Bonds3

About methyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate

methyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate (PubChem CID 88925202) has the molecular formula C11H14INO2 and a molecular weight of 319.14 g/mol. Its IUPAC name is methyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate
PubChem CID88925202
Molecular FormulaC11H14INO2
Molecular Weight319.14 g/mol
Exact Mass319.01
IUPAC Namemethyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(C(C)NI)cc1C
InChIInChI=1S/C11H14INO2/c1-7-6-9(8(2)13-12)4-5-10(7)11(14)15-3/h4-6,8,13H,1-3H3
InChIKeyFXQKCTNRGJTQHJ-UHFFFAOYSA-N
XLogP2.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(1R)-1-aminoethyl]-2-methylbenzoate
CID 124539705
methyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate
CID 171791978
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
(2R)-2-hydroxy-3-methylbutanoic acid;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate;methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]ethyl]-2-methylbenzoate
CID 167685658
methyl 4-(2-chloropropanoyl)-2-methylbenzoate
CID 134635112
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
cyano 2-methyl-4-propan-2-ylbenzoate
CID 175893881
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
4-(1-acetamidoethyl)-2-methylbenzoic acid
CID 66897656
methyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate
CID 18691612
methyl 4-ethynyl-2-methylbenzoate
CID 22125950
methyl 4-(hydrazinecarbonyl)-2-methylbenzoate
CID 162059999

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate?
The IUPAC name of methyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate (CID 88925202) is methyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate is COC(=O)c1ccc(C(C)NI)cc1C.
What is the InChIKey of methyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate?
The InChIKey is FXQKCTNRGJTQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO2/c1-7-6-9(8(2)13-12)4-5-10(7)11(14)15-3/h4-6,8,13H,1-3H3.
What are the key properties of methyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate?
methyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate has a molecular weight of 319.14 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate is sourced from PubChem (CID 88925202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).