1-(tert-butylamino)-3-[2-(6-hydrazinylpyridazin-3-yl)phenoxy]propan-2-ol;hydrate;dihydrochloride

C17H29Cl2N5O3 — CID 6410532

IUPAC1-(tert-butylamino)-3-[2-(6-hydrazinylpyridazin-3-yl)phenoxy]propan-2-ol;hydrate;dihydrochloride
SMILESCC(C)(C)NCC(O)COc1ccccc1-c1ccc(NN)nn1.Cl.Cl.O
InChIInChI=1S/C17H25N5O2.2ClH.H2O/c1-17(2,3)19-10-12(23)11-24-15-7-5-4-6-13(15)14-8-9-16(20-18)22-21-14;;;/h4-9,12,19,23H,10-11,18H2,1-3H3,(H,20,22);2*1H;1H2
InChIKeyBAFOEQOGYLVKNR-UHFFFAOYSA-N
MW422.36 g/mol
LogP1.58
Rot. Bonds7

About 1-(tert-butylamino)-3-[2-(6-hydrazinylpyridazin-3-yl)phenoxy]propan-2-ol;hydrate;dihydrochloride

1-(tert-butylamino)-3-[2-(6-hydrazinylpyridazin-3-yl)phenoxy]propan-2-ol;hydrate;dihydrochloride (PubChem CID 6410532) has the molecular formula C17H29Cl2N5O3 and a molecular weight of 422.36 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[2-(6-hydrazinylpyridazin-3-yl)phenoxy]propan-2-ol;hydrate;dihydrochloride.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[2-(6-hydrazinylpyridazin-3-yl)phenoxy]propan-2-ol;hydrate;dihydrochloride
PubChem CID6410532
Molecular FormulaC17H29Cl2N5O3
Molecular Weight422.36 g/mol
Exact Mass421.16
IUPAC Name1-(tert-butylamino)-3-[2-(6-hydrazinylpyridazin-3-yl)phenoxy]propan-2-ol;hydrate;dihydrochloride
SMILESCC(C)(C)NCC(O)COc1ccccc1-c1ccc(NN)nn1.Cl.Cl.O
InChIInChI=1S/C17H25N5O2.2ClH.H2O/c1-17(2,3)19-10-12(23)11-24-15-7-5-4-6-13(15)14-8-9-16(20-18)22-21-14;;;/h4-9,12,19,23H,10-11,18H2,1-3H3,(H,20,22);2*1H;1H2
InChIKeyBAFOEQOGYLVKNR-UHFFFAOYSA-N
XLogP1.58
TPSA136.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[2-(6-hydrazinylpyridazin-3-yl)phenoxy]propan-2-ol;hydrate;dihydrochloride?
The IUPAC name of 1-(tert-butylamino)-3-[2-(6-hydrazinylpyridazin-3-yl)phenoxy]propan-2-ol;hydrate;dihydrochloride (CID 6410532) is 1-(tert-butylamino)-3-[2-(6-hydrazinylpyridazin-3-yl)phenoxy]propan-2-ol;hydrate;dihydrochloride.
What is the SMILES notation for 1-(tert-butylamino)-3-[2-(6-hydrazinylpyridazin-3-yl)phenoxy]propan-2-ol;hydrate;dihydrochloride?
The canonical SMILES for 1-(tert-butylamino)-3-[2-(6-hydrazinylpyridazin-3-yl)phenoxy]propan-2-ol;hydrate;dihydrochloride is CC(C)(C)NCC(O)COc1ccccc1-c1ccc(NN)nn1.Cl.Cl.O.
What is the InChIKey of 1-(tert-butylamino)-3-[2-(6-hydrazinylpyridazin-3-yl)phenoxy]propan-2-ol;hydrate;dihydrochloride?
The InChIKey is BAFOEQOGYLVKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2.2ClH.H2O/c1-17(2,3)19-10-12(23)11-24-15-7-5-4-6-13(15)14-8-9-16(20-18)22-21-14;;;/h4-9,12,19,23H,10-11,18H2,1-3H3,(H,20,22);2*1H;1H2.
What are the key properties of 1-(tert-butylamino)-3-[2-(6-hydrazinylpyridazin-3-yl)phenoxy]propan-2-ol;hydrate;dihydrochloride?
1-(tert-butylamino)-3-[2-(6-hydrazinylpyridazin-3-yl)phenoxy]propan-2-ol;hydrate;dihydrochloride has a molecular weight of 422.36 g/mol, XLogP of 1.58, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[2-(6-hydrazinylpyridazin-3-yl)phenoxy]propan-2-ol;hydrate;dihydrochloride is sourced from PubChem (CID 6410532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).