4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol

C16H17ClINO2 — CID 126127801

IUPAC4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol
SMILESCCOc1cc(CNc2ccc(C)c(Cl)c2)cc(I)c1O
InChIInChI=1S/C16H17ClINO2/c1-3-21-15-7-11(6-14(18)16(15)20)9-19-12-5-4-10(2)13(17)8-12/h4-8,19-20H,3,9H2,1-2H3
InChIKeyYAGJHVLZUXUMOO-UHFFFAOYSA-N
MW417.67 g/mol
LogP4.97
Rot. Bonds5

About 4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol

4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol (PubChem CID 126127801) has the molecular formula C16H17ClINO2 and a molecular weight of 417.67 g/mol. Its IUPAC name is 4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol.

Molecular Properties

Compound Name4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol
PubChem CID126127801
Molecular FormulaC16H17ClINO2
Molecular Weight417.67 g/mol
Exact Mass417.00
IUPAC Name4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol
SMILESCCOc1cc(CNc2ccc(C)c(Cl)c2)cc(I)c1O
InChIInChI=1S/C16H17ClINO2/c1-3-21-15-7-11(6-14(18)16(15)20)9-19-12-5-4-10(2)13(17)8-12/h4-8,19-20H,3,9H2,1-2H3
InChIKeyYAGJHVLZUXUMOO-UHFFFAOYSA-N
XLogP4.97
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.67
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-iodophenoxy]acetamide
CID 126277621
2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol
CID 83455060
2-[4-[(3-chloro-4-methylanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126273143
N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide
CID 126256639
4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethylphenol
CID 107677940
3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126121690
N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 126121149
2-[4-[(3-chloroanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 3920331
2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126259843
N-benzyl-3-chloro-4-methylaniline
CID 18778604
4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
CID 126183519
4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol
CID 107678634

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol?
The IUPAC name of 4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol (CID 126127801) is 4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol.
What is the SMILES notation for 4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol?
The canonical SMILES for 4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol is CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(I)c1O.
What is the InChIKey of 4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol?
The InChIKey is YAGJHVLZUXUMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClINO2/c1-3-21-15-7-11(6-14(18)16(15)20)9-19-12-5-4-10(2)13(17)8-12/h4-8,19-20H,3,9H2,1-2H3.
What are the key properties of 4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol?
4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol has a molecular weight of 417.67 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol is sourced from PubChem (CID 126127801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).