2,6-diamino-3-(3-hydroxy-5-methoxyphenyl)-5-methoxyphenol

C14H16N2O4 — CID 141064706

IUPAC2,6-diamino-3-(3-hydroxy-5-methoxyphenyl)-5-methoxyphenol
SMILESCOc1cc(O)cc(-c2cc(OC)c(N)c(O)c2N)c1
InChIInChI=1S/C14H16N2O4/c1-19-9-4-7(3-8(17)5-9)10-6-11(20-2)13(16)14(18)12(10)15/h3-6,17-18H,15-16H2,1-2H3
InChIKeyDIHCKWPEHVAXGZ-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.95
Rot. Bonds3

About 2,6-diamino-3-(3-hydroxy-5-methoxyphenyl)-5-methoxyphenol

2,6-diamino-3-(3-hydroxy-5-methoxyphenyl)-5-methoxyphenol (PubChem CID 141064706) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2,6-diamino-3-(3-hydroxy-5-methoxyphenyl)-5-methoxyphenol.

Molecular Properties

Compound Name2,6-diamino-3-(3-hydroxy-5-methoxyphenyl)-5-methoxyphenol
PubChem CID141064706
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2,6-diamino-3-(3-hydroxy-5-methoxyphenyl)-5-methoxyphenol
SMILESCOc1cc(O)cc(-c2cc(OC)c(N)c(O)c2N)c1
InChIInChI=1S/C14H16N2O4/c1-19-9-4-7(3-8(17)5-9)10-6-11(20-2)13(16)14(18)12(10)15/h3-6,17-18H,15-16H2,1-2H3
InChIKeyDIHCKWPEHVAXGZ-UHFFFAOYSA-N
XLogP1.95
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-3-(3-hydroxy-5-methoxyphenyl)-5-methoxyphenol?
The IUPAC name of 2,6-diamino-3-(3-hydroxy-5-methoxyphenyl)-5-methoxyphenol (CID 141064706) is 2,6-diamino-3-(3-hydroxy-5-methoxyphenyl)-5-methoxyphenol.
What is the SMILES notation for 2,6-diamino-3-(3-hydroxy-5-methoxyphenyl)-5-methoxyphenol?
The canonical SMILES for 2,6-diamino-3-(3-hydroxy-5-methoxyphenyl)-5-methoxyphenol is COc1cc(O)cc(-c2cc(OC)c(N)c(O)c2N)c1.
What is the InChIKey of 2,6-diamino-3-(3-hydroxy-5-methoxyphenyl)-5-methoxyphenol?
The InChIKey is DIHCKWPEHVAXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-19-9-4-7(3-8(17)5-9)10-6-11(20-2)13(16)14(18)12(10)15/h3-6,17-18H,15-16H2,1-2H3.
What are the key properties of 2,6-diamino-3-(3-hydroxy-5-methoxyphenyl)-5-methoxyphenol?
2,6-diamino-3-(3-hydroxy-5-methoxyphenyl)-5-methoxyphenol has a molecular weight of 276.29 g/mol, XLogP of 1.95, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-3-(3-hydroxy-5-methoxyphenyl)-5-methoxyphenol is sourced from PubChem (CID 141064706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).