1-(tert-butylamino)-3-[(E)-pyridin-3-ylmethylideneamino]oxypropan-2-ol

C13H21N3O2 — CID 10848361

IUPAC1-(tert-butylamino)-3-[(E)-pyridin-3-ylmethylideneamino]oxypropan-2-ol
SMILESCC(C)(C)NCC(O)CO/N=C/c1cccnc1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)15-9-12(17)10-18-16-8-11-5-4-6-14-7-11/h4-8,12,15,17H,9-10H2,1-3H3/b16-8+
InChIKeyLFCOEJZFQOSYBW-LZYBPNLTSA-N
MW251.33 g/mol
LogP1.18
Rot. Bonds6

About 1-(tert-butylamino)-3-[(E)-pyridin-3-ylmethylideneamino]oxypropan-2-ol

1-(tert-butylamino)-3-[(E)-pyridin-3-ylmethylideneamino]oxypropan-2-ol (PubChem CID 10848361) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[(E)-pyridin-3-ylmethylideneamino]oxypropan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[(E)-pyridin-3-ylmethylideneamino]oxypropan-2-ol
PubChem CID10848361
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-(tert-butylamino)-3-[(E)-pyridin-3-ylmethylideneamino]oxypropan-2-ol
SMILESCC(C)(C)NCC(O)CO/N=C/c1cccnc1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)15-9-12(17)10-18-16-8-11-5-4-6-14-7-11/h4-8,12,15,17H,9-10H2,1-3H3/b16-8+
InChIKeyLFCOEJZFQOSYBW-LZYBPNLTSA-N
XLogP1.18
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-pyridin-3-ylmethylideneamino]oxypropan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-[(E)-pyridin-3-ylmethylideneamino]oxypropan-2-ol (CID 10848361) is 1-(tert-butylamino)-3-[(E)-pyridin-3-ylmethylideneamino]oxypropan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-[(E)-pyridin-3-ylmethylideneamino]oxypropan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-[(E)-pyridin-3-ylmethylideneamino]oxypropan-2-ol is CC(C)(C)NCC(O)CO/N=C/c1cccnc1.
What is the InChIKey of 1-(tert-butylamino)-3-[(E)-pyridin-3-ylmethylideneamino]oxypropan-2-ol?
The InChIKey is LFCOEJZFQOSYBW-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)15-9-12(17)10-18-16-8-11-5-4-6-14-7-11/h4-8,12,15,17H,9-10H2,1-3H3/b16-8+.
What are the key properties of 1-(tert-butylamino)-3-[(E)-pyridin-3-ylmethylideneamino]oxypropan-2-ol?
1-(tert-butylamino)-3-[(E)-pyridin-3-ylmethylideneamino]oxypropan-2-ol has a molecular weight of 251.33 g/mol, XLogP of 1.18, 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-[(E)-pyridin-3-ylmethylideneamino]oxypropan-2-ol is sourced from PubChem (CID 10848361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).