3-tert-butyl-2-[(2,6-diamino-3-pyridinyl)diazenyl]phenol;hydrochloride

C15H20ClN5O — CID 164909334

IUPAC3-tert-butyl-2-[(2,6-diamino-3-pyridinyl)diazenyl]phenol;hydrochloride
SMILESCC(C)(C)c1cccc(O)c1/N=N/c1ccc(N)nc1N.Cl
InChIInChI=1S/C15H19N5O.ClH/c1-15(2,3)9-5-4-6-11(21)13(9)20-19-10-7-8-12(16)18-14(10)17;/h4-8,21H,1-3H3,(H4,16,17,18);1H/b20-19+;
InChIKeySJEOMICUECJUGI-RZLHGTIFSA-N
MW321.81 g/mol
LogP4.09
Rot. Bonds2

About 3-tert-butyl-2-[(2,6-diamino-3-pyridinyl)diazenyl]phenol;hydrochloride

3-tert-butyl-2-[(2,6-diamino-3-pyridinyl)diazenyl]phenol;hydrochloride (PubChem CID 164909334) has the molecular formula C15H20ClN5O and a molecular weight of 321.81 g/mol. Its IUPAC name is 3-tert-butyl-2-[(2,6-diamino-3-pyridinyl)diazenyl]phenol;hydrochloride.

Molecular Properties

Compound Name3-tert-butyl-2-[(2,6-diamino-3-pyridinyl)diazenyl]phenol;hydrochloride
PubChem CID164909334
Molecular FormulaC15H20ClN5O
Molecular Weight321.81 g/mol
Exact Mass321.14
IUPAC Name3-tert-butyl-2-[(2,6-diamino-3-pyridinyl)diazenyl]phenol;hydrochloride
SMILESCC(C)(C)c1cccc(O)c1/N=N/c1ccc(N)nc1N.Cl
InChIInChI=1S/C15H19N5O.ClH/c1-15(2,3)9-5-4-6-11(21)13(9)20-19-10-7-8-12(16)18-14(10)17;/h4-8,21H,1-3H3,(H4,16,17,18);1H/b20-19+;
InChIKeySJEOMICUECJUGI-RZLHGTIFSA-N
XLogP4.09
TPSA109.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[(2,6-diamino-3-pyridinyl)diazenyl]phenol;hydrochloride?
The IUPAC name of 3-tert-butyl-2-[(2,6-diamino-3-pyridinyl)diazenyl]phenol;hydrochloride (CID 164909334) is 3-tert-butyl-2-[(2,6-diamino-3-pyridinyl)diazenyl]phenol;hydrochloride.
What is the SMILES notation for 3-tert-butyl-2-[(2,6-diamino-3-pyridinyl)diazenyl]phenol;hydrochloride?
The canonical SMILES for 3-tert-butyl-2-[(2,6-diamino-3-pyridinyl)diazenyl]phenol;hydrochloride is CC(C)(C)c1cccc(O)c1/N=N/c1ccc(N)nc1N.Cl.
What is the InChIKey of 3-tert-butyl-2-[(2,6-diamino-3-pyridinyl)diazenyl]phenol;hydrochloride?
The InChIKey is SJEOMICUECJUGI-RZLHGTIFSA-N. The full InChI is InChI=1S/C15H19N5O.ClH/c1-15(2,3)9-5-4-6-11(21)13(9)20-19-10-7-8-12(16)18-14(10)17;/h4-8,21H,1-3H3,(H4,16,17,18);1H/b20-19+;.
What are the key properties of 3-tert-butyl-2-[(2,6-diamino-3-pyridinyl)diazenyl]phenol;hydrochloride?
3-tert-butyl-2-[(2,6-diamino-3-pyridinyl)diazenyl]phenol;hydrochloride has a molecular weight of 321.81 g/mol, XLogP of 4.09, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[(2,6-diamino-3-pyridinyl)diazenyl]phenol;hydrochloride is sourced from PubChem (CID 164909334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).