methyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate

C12H15BrINO2 — CID 114260399

IUPACmethyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Nc1ccc(Br)c(I)c1
InChIInChI=1S/C12H15BrINO2/c1-7(12(16)17-3)8(2)15-9-4-5-10(13)11(14)6-9/h4-8,15H,1-3H3
InChIKeyUPBYXJFTVDKAIM-UHFFFAOYSA-N
MW412.07 g/mol
LogP3.66
Rot. Bonds4

About methyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate

methyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate (PubChem CID 114260399) has the molecular formula C12H15BrINO2 and a molecular weight of 412.07 g/mol. Its IUPAC name is methyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate
PubChem CID114260399
Molecular FormulaC12H15BrINO2
Molecular Weight412.07 g/mol
Exact Mass410.93
IUPAC Namemethyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Nc1ccc(Br)c(I)c1
InChIInChI=1S/C12H15BrINO2/c1-7(12(16)17-3)8(2)15-9-4-5-10(13)11(14)6-9/h4-8,15H,1-3H3
InChIKeyUPBYXJFTVDKAIM-UHFFFAOYSA-N
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.07
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate
CID 83107488
methyl 2-methyl-3-(3-propan-2-ylanilino)butanoate
CID 79391945
methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate
CID 79391404
1-(4-bromo-3-iodophenyl)-3-propan-2-ylurea
CID 130158679
methyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate
CID 114257455
methyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate
CID 79398224
methyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate
CID 79391329
methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate
CID 79391097
3-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
CID 107275650
methyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate
CID 114262200
methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate
CID 114002510
N-(4-bromo-3-iodophenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 114259357

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate?
The IUPAC name of methyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate (CID 114260399) is methyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate?
The canonical SMILES for methyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate is COC(=O)C(C)C(C)Nc1ccc(Br)c(I)c1.
What is the InChIKey of methyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate?
The InChIKey is UPBYXJFTVDKAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrINO2/c1-7(12(16)17-3)8(2)15-9-4-5-10(13)11(14)6-9/h4-8,15H,1-3H3.
What are the key properties of methyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate?
methyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate has a molecular weight of 412.07 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate is sourced from PubChem (CID 114260399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).