1-(tert-butylamino)-3-[2-(5-methyl-2-oxidopyridazin-2-ium-4-yl)phenoxy]propan-2-ol

C18H25N3O3 — CID 70393180

IUPAC1-(tert-butylamino)-3-[2-(5-methyl-2-oxidopyridazin-2-ium-4-yl)phenoxy]propan-2-ol
SMILESCc1cn[n+]([O-])cc1-c1ccccc1OCC(O)CNC(C)(C)C
InChIInChI=1S/C18H25N3O3/c1-13-9-20-21(23)11-16(13)15-7-5-6-8-17(15)24-12-14(22)10-19-18(2,3)4/h5-9,11,14,19,22H,10,12H2,1-4H3
InChIKeyUTBIOJHKSVBOHD-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.82
Rot. Bonds6

About 1-(tert-butylamino)-3-[2-(5-methyl-2-oxidopyridazin-2-ium-4-yl)phenoxy]propan-2-ol

1-(tert-butylamino)-3-[2-(5-methyl-2-oxidopyridazin-2-ium-4-yl)phenoxy]propan-2-ol (PubChem CID 70393180) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[2-(5-methyl-2-oxidopyridazin-2-ium-4-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[2-(5-methyl-2-oxidopyridazin-2-ium-4-yl)phenoxy]propan-2-ol
PubChem CID70393180
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-(tert-butylamino)-3-[2-(5-methyl-2-oxidopyridazin-2-ium-4-yl)phenoxy]propan-2-ol
SMILESCc1cn[n+]([O-])cc1-c1ccccc1OCC(O)CNC(C)(C)C
InChIInChI=1S/C18H25N3O3/c1-13-9-20-21(23)11-16(13)15-7-5-6-8-17(15)24-12-14(22)10-19-18(2,3)4/h5-9,11,14,19,22H,10,12H2,1-4H3
InChIKeyUTBIOJHKSVBOHD-UHFFFAOYSA-N
XLogP1.82
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
3-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-pyridazin-6-one
CID 21246134
1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione
CID 97356918
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]acetamide
CID 10424650
1-(tert-butylamino)-3-(2,3-difluorophenoxy)propan-2-ol
CID 115476114
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]-2-methylpropan-1-ol
CID 13104426
1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 115475954

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[2-(5-methyl-2-oxidopyridazin-2-ium-4-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-[2-(5-methyl-2-oxidopyridazin-2-ium-4-yl)phenoxy]propan-2-ol (CID 70393180) is 1-(tert-butylamino)-3-[2-(5-methyl-2-oxidopyridazin-2-ium-4-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-[2-(5-methyl-2-oxidopyridazin-2-ium-4-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-[2-(5-methyl-2-oxidopyridazin-2-ium-4-yl)phenoxy]propan-2-ol is Cc1cn[n+]([O-])cc1-c1ccccc1OCC(O)CNC(C)(C)C.
What is the InChIKey of 1-(tert-butylamino)-3-[2-(5-methyl-2-oxidopyridazin-2-ium-4-yl)phenoxy]propan-2-ol?
The InChIKey is UTBIOJHKSVBOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-13-9-20-21(23)11-16(13)15-7-5-6-8-17(15)24-12-14(22)10-19-18(2,3)4/h5-9,11,14,19,22H,10,12H2,1-4H3.
What are the key properties of 1-(tert-butylamino)-3-[2-(5-methyl-2-oxidopyridazin-2-ium-4-yl)phenoxy]propan-2-ol?
1-(tert-butylamino)-3-[2-(5-methyl-2-oxidopyridazin-2-ium-4-yl)phenoxy]propan-2-ol has a molecular weight of 331.42 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[2-(5-methyl-2-oxidopyridazin-2-ium-4-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 70393180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).