2,5-dichloro-3-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol

C16H16Cl4N2O2 — CID 134097048

IUPAC2,5-dichloro-3-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
SMILESOc1cc(Cl)cc(CNCCNCc2cc(Cl)cc(Cl)c2O)c1Cl
InChIInChI=1S/C16H16Cl4N2O2/c17-11-4-10(16(24)13(19)5-11)8-22-2-1-21-7-9-3-12(18)6-14(23)15(9)20/h3-6,21-24H,1-2,7-8H2
InChIKeySIFQKWUQJSWVHQ-UHFFFAOYSA-N
MW410.13 g/mol
LogP4.59
Rot. Bonds7

About 2,5-dichloro-3-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol

2,5-dichloro-3-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol (PubChem CID 134097048) has the molecular formula C16H16Cl4N2O2 and a molecular weight of 410.13 g/mol. Its IUPAC name is 2,5-dichloro-3-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol.

Molecular Properties

Compound Name2,5-dichloro-3-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
PubChem CID134097048
Molecular FormulaC16H16Cl4N2O2
Molecular Weight410.13 g/mol
Exact Mass408.00
IUPAC Name2,5-dichloro-3-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
SMILESOc1cc(Cl)cc(CNCCNCc2cc(Cl)cc(Cl)c2O)c1Cl
InChIInChI=1S/C16H16Cl4N2O2/c17-11-4-10(16(24)13(19)5-11)8-22-2-1-21-7-9-3-12(18)6-14(23)15(9)20/h3-6,21-24H,1-2,7-8H2
InChIKeySIFQKWUQJSWVHQ-UHFFFAOYSA-N
XLogP4.59
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.13
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
CID 70616535
N-[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethyl]acetamide
CID 28684903
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanamide
CID 43553259
2,4-dichloro-6-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenol
CID 113253279
2,4-dichloro-6-[(2-chloroprop-2-enylamino)methyl]phenol
CID 115702594
2,4-dichloro-6-[(3-phenylpropylamino)methyl]phenol
CID 29286269
2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetamide
CID 16775959
2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol
CID 54953211
2,4-dichloro-6-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol
CID 66004538
2,4-dichloro-6-[(2-methylbutylamino)methyl]phenol
CID 62693693
2,4-dichloro-6-[(3-pyrazol-1-ylpropylamino)methyl]phenol
CID 112688364
2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 104694501

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol?
The IUPAC name of 2,5-dichloro-3-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol (CID 134097048) is 2,5-dichloro-3-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol.
What is the SMILES notation for 2,5-dichloro-3-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol?
The canonical SMILES for 2,5-dichloro-3-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol is Oc1cc(Cl)cc(CNCCNCc2cc(Cl)cc(Cl)c2O)c1Cl.
What is the InChIKey of 2,5-dichloro-3-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol?
The InChIKey is SIFQKWUQJSWVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl4N2O2/c17-11-4-10(16(24)13(19)5-11)8-22-2-1-21-7-9-3-12(18)6-14(23)15(9)20/h3-6,21-24H,1-2,7-8H2.
What are the key properties of 2,5-dichloro-3-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol?
2,5-dichloro-3-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol has a molecular weight of 410.13 g/mol, XLogP of 4.59, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol is sourced from PubChem (CID 134097048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).