1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol

C22H33N5O3 — CID 54452826

IUPAC1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CNC(C)(C)COc2ccc(/N=N/C(C)C)nn2)c1
InChIInChI=1S/C22H33N5O3/c1-15(2)24-25-20-9-10-21(27-26-20)30-14-22(5,6)23-12-18(28)13-29-19-11-16(3)7-8-17(19)4/h7-11,15,18,23,28H,12-14H2,1-6H3/b25-24+
InChIKeyWWDAWTMFQYAKFG-OCOZRVBESA-N
MW415.54 g/mol
LogP3.77
Rot. Bonds11

About 1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol

1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol (PubChem CID 54452826) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol
PubChem CID54452826
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CNC(C)(C)COc2ccc(/N=N/C(C)C)nn2)c1
InChIInChI=1S/C22H33N5O3/c1-15(2)24-25-20-9-10-21(27-26-20)30-14-22(5,6)23-12-18(28)13-29-19-11-16(3)7-8-17(19)4/h7-11,15,18,23,28H,12-14H2,1-6H3/b25-24+
InChIKeyWWDAWTMFQYAKFG-OCOZRVBESA-N
XLogP3.77
TPSA101.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol?
The IUPAC name of 1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol (CID 54452826) is 1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol?
The canonical SMILES for 1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol is Cc1ccc(C)c(OCC(O)CNC(C)(C)COc2ccc(/N=N/C(C)C)nn2)c1.
What is the InChIKey of 1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol?
The InChIKey is WWDAWTMFQYAKFG-OCOZRVBESA-N. The full InChI is InChI=1S/C22H33N5O3/c1-15(2)24-25-20-9-10-21(27-26-20)30-14-22(5,6)23-12-18(28)13-29-19-11-16(3)7-8-17(19)4/h7-11,15,18,23,28H,12-14H2,1-6H3/b25-24+.
What are the key properties of 1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol?
1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol has a molecular weight of 415.54 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol is sourced from PubChem (CID 54452826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).