methyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate

C13H18INO2 — CID 114257455

IUPACmethyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Nc1cc(I)ccc1C
InChIInChI=1S/C13H18INO2/c1-8-5-6-11(14)7-12(8)15-10(3)9(2)13(16)17-4/h5-7,9-10,15H,1-4H3
InChIKeyXQOYWTXNPWCYBQ-UHFFFAOYSA-N
MW347.20 g/mol
LogP3.21
Rot. Bonds4

About methyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate

methyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate (PubChem CID 114257455) has the molecular formula C13H18INO2 and a molecular weight of 347.20 g/mol. Its IUPAC name is methyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate
PubChem CID114257455
Molecular FormulaC13H18INO2
Molecular Weight347.20 g/mol
Exact Mass347.04
IUPAC Namemethyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Nc1cc(I)ccc1C
InChIInChI=1S/C13H18INO2/c1-8-5-6-11(14)7-12(8)15-10(3)9(2)13(16)17-4/h5-7,9-10,15H,1-4H3
InChIKeyXQOYWTXNPWCYBQ-UHFFFAOYSA-N
XLogP3.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate 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

methyl 2-(5-amino-2-methylanilino)propanoate
CID 62590331
methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate
CID 134940817
methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate
CID 79391097
methyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate
CID 114260399
methyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate
CID 79391329
2-carbamothioyl-N-(5-iodo-2-methylphenyl)-3-methylbutanamide
CID 114257454
methyl 2-(3-acetamido-4-methylanilino)propanoate
CID 66171717
methyl 2-(5-acetamido-2-methylanilino)propanoate
CID 66174130
6-amino-N-(5-iodo-2-methylphenyl)-4-methylhexanamide
CID 114257291
methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate
CID 114002510
5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid
CID 114257128
methyl 3-[2-(2-methoxyethyl)anilino]-2-methylbutanoate
CID 102905002

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate?
The IUPAC name of methyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate (CID 114257455) is methyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate?
The canonical SMILES for methyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate is COC(=O)C(C)C(C)Nc1cc(I)ccc1C.
What is the InChIKey of methyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate?
The InChIKey is XQOYWTXNPWCYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO2/c1-8-5-6-11(14)7-12(8)15-10(3)9(2)13(16)17-4/h5-7,9-10,15H,1-4H3.
What are the key properties of methyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate?
methyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate has a molecular weight of 347.20 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-iodo-2-methylanilino)-2-methylbutanoate is sourced from PubChem (CID 114257455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).