N-tert-butyl-1-diethylphosphoryl-2-methylpropan-2-amine oxide

C12H28NO2P — CID 101488603

IUPACN-tert-butyl-1-diethylphosphoryl-2-methylpropan-2-amine oxide
SMILESCCP(=O)(CC)CC(C)(C)[NH+]([O-])C(C)(C)C
InChIInChI=1S/C12H28NO2P/c1-8-16(15,9-2)10-12(6,7)13(14)11(3,4)5/h13H,8-10H2,1-7H3
InChIKeyWZWLGIYYGOYTQK-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.35
Rot. Bonds5

About N-tert-butyl-1-diethylphosphoryl-2-methylpropan-2-amine oxide

N-tert-butyl-1-diethylphosphoryl-2-methylpropan-2-amine oxide (PubChem CID 101488603) has the molecular formula C12H28NO2P and a molecular weight of 249.33 g/mol. Its IUPAC name is N-tert-butyl-1-diethylphosphoryl-2-methylpropan-2-amine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-diethylphosphoryl-2-methylpropan-2-amine oxide
PubChem CID101488603
Molecular FormulaC12H28NO2P
Molecular Weight249.33 g/mol
Exact Mass249.19
IUPAC NameN-tert-butyl-1-diethylphosphoryl-2-methylpropan-2-amine oxide
SMILESCCP(=O)(CC)CC(C)(C)[NH+]([O-])C(C)(C)C
InChIInChI=1S/C12H28NO2P/c1-8-16(15,9-2)10-12(6,7)13(14)11(3,4)5/h13H,8-10H2,1-7H3
InChIKeyWZWLGIYYGOYTQK-UHFFFAOYSA-N
XLogP2.35
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-diethylphosphoryl-2-methylpropan-2-amine oxide?
The IUPAC name of N-tert-butyl-1-diethylphosphoryl-2-methylpropan-2-amine oxide (CID 101488603) is N-tert-butyl-1-diethylphosphoryl-2-methylpropan-2-amine oxide.
What is the SMILES notation for N-tert-butyl-1-diethylphosphoryl-2-methylpropan-2-amine oxide?
The canonical SMILES for N-tert-butyl-1-diethylphosphoryl-2-methylpropan-2-amine oxide is CCP(=O)(CC)CC(C)(C)[NH+]([O-])C(C)(C)C.
What is the InChIKey of N-tert-butyl-1-diethylphosphoryl-2-methylpropan-2-amine oxide?
The InChIKey is WZWLGIYYGOYTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28NO2P/c1-8-16(15,9-2)10-12(6,7)13(14)11(3,4)5/h13H,8-10H2,1-7H3.
What are the key properties of N-tert-butyl-1-diethylphosphoryl-2-methylpropan-2-amine oxide?
N-tert-butyl-1-diethylphosphoryl-2-methylpropan-2-amine oxide has a molecular weight of 249.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-diethylphosphoryl-2-methylpropan-2-amine oxide is sourced from PubChem (CID 101488603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).