2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol

C14H13Cl2NO3 — CID 107679453

IUPAC2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol
SMILESCC(Nc1cc(Cl)c(O)c(Cl)c1)c1cc(O)ccc1O
InChIInChI=1S/C14H13Cl2NO3/c1-7(10-6-9(18)2-3-13(10)19)17-8-4-11(15)14(20)12(16)5-8/h2-7,17-20H,1H3
InChIKeyCXSCRAGDXQACOV-UHFFFAOYSA-N
MW314.17 g/mol
LogP4.28
Rot. Bonds3

About 2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol

2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol (PubChem CID 107679453) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is 2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol
PubChem CID107679453
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Name2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol
SMILESCC(Nc1cc(Cl)c(O)c(Cl)c1)c1cc(O)ccc1O
InChIInChI=1S/C14H13Cl2NO3/c1-7(10-6-9(18)2-3-13(10)19)17-8-4-11(15)14(20)12(16)5-8/h2-7,17-20H,1H3
InChIKeyCXSCRAGDXQACOV-UHFFFAOYSA-N
XLogP4.28
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-chloroanilino)ethyl]benzene-1,4-diol
CID 43194306
2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol
CID 43721515
2-[1-(3-chloroanilino)ethyl]benzene-1,4-diol
CID 43194193
2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol
CID 62809500
2-[1-(4-methylanilino)ethyl]benzene-1,4-diol
CID 43196503
4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol
CID 107572336
2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol
CID 43204592
2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol
CID 43438338
2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol
CID 62810903
2,6-dichloro-4-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]phenol
CID 107679206
2,6-dichloro-4-(1-pyridin-4-ylethylamino)phenol
CID 107678914
2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol
CID 107644082

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol (CID 107679453) is 2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol is CC(Nc1cc(Cl)c(O)c(Cl)c1)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol?
The InChIKey is CXSCRAGDXQACOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/c1-7(10-6-9(18)2-3-13(10)19)17-8-4-11(15)14(20)12(16)5-8/h2-7,17-20H,1H3.
What are the key properties of 2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol?
2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol has a molecular weight of 314.17 g/mol, XLogP of 4.28, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol is sourced from PubChem (CID 107679453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).