1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol

C12H19N3O4 — CID 115475954

IUPAC1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
SMILESCC(C)(C)NCC(O)COc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4/c1-12(2,3)14-7-9(16)8-19-10-5-4-6-13-11(10)15(17)18/h4-6,9,14,16H,7-8H2,1-3H3
InChIKeyZNZDSAARIBSNTG-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.12
Rot. Bonds6

About 1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol

1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol (PubChem CID 115475954) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
PubChem CID115475954
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
SMILESCC(C)(C)NCC(O)COc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4/c1-12(2,3)14-7-9(16)8-19-10-5-4-6-13-11(10)15(17)18/h4-6,9,14,16H,7-8H2,1-3H3
InChIKeyZNZDSAARIBSNTG-UHFFFAOYSA-N
XLogP1.12
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 112560608
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
3-(2,2-diethoxyethoxy)-2-nitropyridine
CID 63628584
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]acetamide
CID 10424650
methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
N-(2-methylpropyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 3895625
methyl (2-nitro-3-pyridinyl) carbonate
CID 45116378
3-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-pyridazin-6-one
CID 21246134

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol (CID 115475954) is 1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol is CC(C)(C)NCC(O)COc1cccnc1[N+](=O)[O-].
What is the InChIKey of 1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol?
The InChIKey is ZNZDSAARIBSNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-12(2,3)14-7-9(16)8-19-10-5-4-6-13-11(10)15(17)18/h4-6,9,14,16H,7-8H2,1-3H3.
What are the key properties of 1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol?
1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol has a molecular weight of 269.30 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol is sourced from PubChem (CID 115475954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).