2-[(5-ethyl-2-hydroxyanilino)methyl]-4,6-diiodophenol

C15H15I2NO2 — CID 122695013

IUPAC2-[(5-ethyl-2-hydroxyanilino)methyl]-4,6-diiodophenol
SMILESCCc1ccc(O)c(NCc2cc(I)cc(I)c2O)c1
InChIInChI=1S/C15H15I2NO2/c1-2-9-3-4-14(19)13(5-9)18-8-10-6-11(16)7-12(17)15(10)20/h3-7,18-20H,2,8H2,1H3
InChIKeyQORKKKPJEDXSSH-UHFFFAOYSA-N
MW495.10 g/mol
LogP4.48
Rot. Bonds4

About 2-[(5-ethyl-2-hydroxyanilino)methyl]-4,6-diiodophenol

2-[(5-ethyl-2-hydroxyanilino)methyl]-4,6-diiodophenol (PubChem CID 122695013) has the molecular formula C15H15I2NO2 and a molecular weight of 495.10 g/mol. Its IUPAC name is 2-[(5-ethyl-2-hydroxyanilino)methyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[(5-ethyl-2-hydroxyanilino)methyl]-4,6-diiodophenol
PubChem CID122695013
Molecular FormulaC15H15I2NO2
Molecular Weight495.10 g/mol
Exact Mass494.92
IUPAC Name2-[(5-ethyl-2-hydroxyanilino)methyl]-4,6-diiodophenol
SMILESCCc1ccc(O)c(NCc2cc(I)cc(I)c2O)c1
InChIInChI=1S/C15H15I2NO2/c1-2-9-3-4-14(19)13(5-9)18-8-10-6-11(16)7-12(17)15(10)20/h3-7,18-20H,2,8H2,1H3
InChIKeyQORKKKPJEDXSSH-UHFFFAOYSA-N
XLogP4.48
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.10
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(ethylaminomethyl)-4,6-diiodophenol
CID 130693520
4-ethyl-2-(propylamino)phenol
CID 141451403
5-ethyl-2-iodophenol
CID 22996199
4-[(2-iodoanilino)methyl]benzene-1,2,3-triol
CID 103953913
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide
CID 1344733
4-ethyl-2-[[2-[(5-ethyl-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
CID 3843205
4-[(2-iodoanilino)methyl]benzene-1,2-diol
CID 28978220
copper 2,4,6-triiodophenol
CID 54602337
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]acetamide
CID 17099993
7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one
CID 71589289
2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol
CID 101388446
4-[(2-iodoanilino)methyl]-2-methoxyphenol
CID 28978282

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-2-hydroxyanilino)methyl]-4,6-diiodophenol?
The IUPAC name of 2-[(5-ethyl-2-hydroxyanilino)methyl]-4,6-diiodophenol (CID 122695013) is 2-[(5-ethyl-2-hydroxyanilino)methyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[(5-ethyl-2-hydroxyanilino)methyl]-4,6-diiodophenol?
The canonical SMILES for 2-[(5-ethyl-2-hydroxyanilino)methyl]-4,6-diiodophenol is CCc1ccc(O)c(NCc2cc(I)cc(I)c2O)c1.
What is the InChIKey of 2-[(5-ethyl-2-hydroxyanilino)methyl]-4,6-diiodophenol?
The InChIKey is QORKKKPJEDXSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15I2NO2/c1-2-9-3-4-14(19)13(5-9)18-8-10-6-11(16)7-12(17)15(10)20/h3-7,18-20H,2,8H2,1H3.
What are the key properties of 2-[(5-ethyl-2-hydroxyanilino)methyl]-4,6-diiodophenol?
2-[(5-ethyl-2-hydroxyanilino)methyl]-4,6-diiodophenol has a molecular weight of 495.10 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-2-hydroxyanilino)methyl]-4,6-diiodophenol is sourced from PubChem (CID 122695013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).