2-[4-[2-(iodoamino)-4-methoxyanilino]anilino]ethanol

C15H18IN3O2 — CID 89423769

IUPAC2-[4-[2-(iodoamino)-4-methoxyanilino]anilino]ethanol
SMILESCOc1ccc(Nc2ccc(NCCO)cc2)c(NI)c1
InChIInChI=1S/C15H18IN3O2/c1-21-13-6-7-14(15(10-13)19-16)18-12-4-2-11(3-5-12)17-8-9-20/h2-7,10,17-20H,8-9H2,1H3
InChIKeyIXELRALRTMLCGN-UHFFFAOYSA-N
MW399.23 g/mol
LogP3.60
Rot. Bonds7

About 2-[4-[2-(iodoamino)-4-methoxyanilino]anilino]ethanol

2-[4-[2-(iodoamino)-4-methoxyanilino]anilino]ethanol (PubChem CID 89423769) has the molecular formula C15H18IN3O2 and a molecular weight of 399.23 g/mol. Its IUPAC name is 2-[4-[2-(iodoamino)-4-methoxyanilino]anilino]ethanol.

Molecular Properties

Compound Name2-[4-[2-(iodoamino)-4-methoxyanilino]anilino]ethanol
PubChem CID89423769
Molecular FormulaC15H18IN3O2
Molecular Weight399.23 g/mol
Exact Mass399.04
IUPAC Name2-[4-[2-(iodoamino)-4-methoxyanilino]anilino]ethanol
SMILESCOc1ccc(Nc2ccc(NCCO)cc2)c(NI)c1
InChIInChI=1S/C15H18IN3O2/c1-21-13-6-7-14(15(10-13)19-16)18-12-4-2-11(3-5-12)17-8-9-20/h2-7,10,17-20H,8-9H2,1H3
InChIKeyIXELRALRTMLCGN-UHFFFAOYSA-N
XLogP3.60
TPSA65.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(iodoamino)-4-methoxyanilino]anilino]ethanol?
The IUPAC name of 2-[4-[2-(iodoamino)-4-methoxyanilino]anilino]ethanol (CID 89423769) is 2-[4-[2-(iodoamino)-4-methoxyanilino]anilino]ethanol.
What is the SMILES notation for 2-[4-[2-(iodoamino)-4-methoxyanilino]anilino]ethanol?
The canonical SMILES for 2-[4-[2-(iodoamino)-4-methoxyanilino]anilino]ethanol is COc1ccc(Nc2ccc(NCCO)cc2)c(NI)c1.
What is the InChIKey of 2-[4-[2-(iodoamino)-4-methoxyanilino]anilino]ethanol?
The InChIKey is IXELRALRTMLCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN3O2/c1-21-13-6-7-14(15(10-13)19-16)18-12-4-2-11(3-5-12)17-8-9-20/h2-7,10,17-20H,8-9H2,1H3.
What are the key properties of 2-[4-[2-(iodoamino)-4-methoxyanilino]anilino]ethanol?
2-[4-[2-(iodoamino)-4-methoxyanilino]anilino]ethanol has a molecular weight of 399.23 g/mol, XLogP of 3.60, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(iodoamino)-4-methoxyanilino]anilino]ethanol is sourced from PubChem (CID 89423769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).