4,5-diamino-6-(2-amino-3-propan-2-ylphenyl)benzene-1,2,3-triol

C15H19N3O3 — CID 123403323

IUPAC4,5-diamino-6-(2-amino-3-propan-2-ylphenyl)benzene-1,2,3-triol
SMILESCC(C)c1cccc(-c2c(N)c(N)c(O)c(O)c2O)c1N
InChIInChI=1S/C15H19N3O3/c1-6(2)7-4-3-5-8(10(7)16)9-11(17)12(18)14(20)15(21)13(9)19/h3-6,19-21H,16-18H2,1-2H3
InChIKeyCVIWROPWNZJXAH-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.34
Rot. Bonds2

About 4,5-diamino-6-(2-amino-3-propan-2-ylphenyl)benzene-1,2,3-triol

4,5-diamino-6-(2-amino-3-propan-2-ylphenyl)benzene-1,2,3-triol (PubChem CID 123403323) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 4,5-diamino-6-(2-amino-3-propan-2-ylphenyl)benzene-1,2,3-triol.

Molecular Properties

Compound Name4,5-diamino-6-(2-amino-3-propan-2-ylphenyl)benzene-1,2,3-triol
PubChem CID123403323
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name4,5-diamino-6-(2-amino-3-propan-2-ylphenyl)benzene-1,2,3-triol
SMILESCC(C)c1cccc(-c2c(N)c(N)c(O)c(O)c2O)c1N
InChIInChI=1S/C15H19N3O3/c1-6(2)7-4-3-5-8(10(7)16)9-11(17)12(18)14(20)15(21)13(9)19/h3-6,19-21H,16-18H2,1-2H3
InChIKeyCVIWROPWNZJXAH-UHFFFAOYSA-N
XLogP2.34
TPSA138.75 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.34
LogP ≤ 52.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-6-(2-amino-3-propan-2-ylphenyl)benzene-1,2,3-triol?
The IUPAC name of 4,5-diamino-6-(2-amino-3-propan-2-ylphenyl)benzene-1,2,3-triol (CID 123403323) is 4,5-diamino-6-(2-amino-3-propan-2-ylphenyl)benzene-1,2,3-triol.
What is the SMILES notation for 4,5-diamino-6-(2-amino-3-propan-2-ylphenyl)benzene-1,2,3-triol?
The canonical SMILES for 4,5-diamino-6-(2-amino-3-propan-2-ylphenyl)benzene-1,2,3-triol is CC(C)c1cccc(-c2c(N)c(N)c(O)c(O)c2O)c1N.
What is the InChIKey of 4,5-diamino-6-(2-amino-3-propan-2-ylphenyl)benzene-1,2,3-triol?
The InChIKey is CVIWROPWNZJXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-6(2)7-4-3-5-8(10(7)16)9-11(17)12(18)14(20)15(21)13(9)19/h3-6,19-21H,16-18H2,1-2H3.
What are the key properties of 4,5-diamino-6-(2-amino-3-propan-2-ylphenyl)benzene-1,2,3-triol?
4,5-diamino-6-(2-amino-3-propan-2-ylphenyl)benzene-1,2,3-triol has a molecular weight of 289.34 g/mol, XLogP of 2.34, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-6-(2-amino-3-propan-2-ylphenyl)benzene-1,2,3-triol is sourced from PubChem (CID 123403323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).