2,5-bis(2-aminopropan-2-yloxy)hexane-3,4-dione

C12H24N2O4 — CID 163545555

IUPAC2,5-bis(2-aminopropan-2-yloxy)hexane-3,4-dione
SMILESCC(OC(C)(C)N)C(=O)C(=O)C(C)OC(C)(C)N
InChIInChI=1S/C12H24N2O4/c1-7(17-11(3,4)13)9(15)10(16)8(2)18-12(5,6)14/h7-8H,13-14H2,1-6H3
InChIKeyFESPWADWRNNHSE-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.32
Rot. Bonds7

About 2,5-bis(2-aminopropan-2-yloxy)hexane-3,4-dione

2,5-bis(2-aminopropan-2-yloxy)hexane-3,4-dione (PubChem CID 163545555) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2,5-bis(2-aminopropan-2-yloxy)hexane-3,4-dione.

Molecular Properties

Compound Name2,5-bis(2-aminopropan-2-yloxy)hexane-3,4-dione
PubChem CID163545555
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name2,5-bis(2-aminopropan-2-yloxy)hexane-3,4-dione
SMILESCC(OC(C)(C)N)C(=O)C(=O)C(C)OC(C)(C)N
InChIInChI=1S/C12H24N2O4/c1-7(17-11(3,4)13)9(15)10(16)8(2)18-12(5,6)14/h7-8H,13-14H2,1-6H3
InChIKeyFESPWADWRNNHSE-UHFFFAOYSA-N
XLogP0.32
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxypropan-2-yloxy)propanamide
CID 143054422
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate
CID 54386102
4-methyl-2,5-bis[(2-methylpropan-2-yl)oxy]hexan-3-one
CID 123694757
[1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate
CID 157440334
(2-amino-3-methylbutan-2-yl) acetate
CID 140983582
5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one
CID 135136590
2-(2-amino-2-methylpropoxy)propanamide
CID 64535809
(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 91150846
tert-butyl (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 91539834
2-aminopropan-2-yl 2-amino-2-methylpropanoate
CID 163435102
methyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate;hydrochloride
CID 53393715
(2S)-2-amino-2,3-dimethylbutanamide
CID 10154071

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-aminopropan-2-yloxy)hexane-3,4-dione?
The IUPAC name of 2,5-bis(2-aminopropan-2-yloxy)hexane-3,4-dione (CID 163545555) is 2,5-bis(2-aminopropan-2-yloxy)hexane-3,4-dione.
What is the SMILES notation for 2,5-bis(2-aminopropan-2-yloxy)hexane-3,4-dione?
The canonical SMILES for 2,5-bis(2-aminopropan-2-yloxy)hexane-3,4-dione is CC(OC(C)(C)N)C(=O)C(=O)C(C)OC(C)(C)N.
What is the InChIKey of 2,5-bis(2-aminopropan-2-yloxy)hexane-3,4-dione?
The InChIKey is FESPWADWRNNHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-7(17-11(3,4)13)9(15)10(16)8(2)18-12(5,6)14/h7-8H,13-14H2,1-6H3.
What are the key properties of 2,5-bis(2-aminopropan-2-yloxy)hexane-3,4-dione?
2,5-bis(2-aminopropan-2-yloxy)hexane-3,4-dione has a molecular weight of 260.33 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-aminopropan-2-yloxy)hexane-3,4-dione is sourced from PubChem (CID 163545555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).