[2-[(2-bromo-2-methylpropanoyl)oxymethylamino]ethylamino]methyl 2-bromo-2-methylpropanoate

C12H22Br2N2O4 — CID 20815853

IUPAC[2-[(2-bromo-2-methylpropanoyl)oxymethylamino]ethylamino]methyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCNCCNCOC(=O)C(C)(C)Br
InChIInChI=1S/C12H22Br2N2O4/c1-11(2,13)9(17)19-7-15-5-6-16-8-20-10(18)12(3,4)14/h15-16H,5-8H2,1-4H3
InChIKeyWUUHOQIAPWBOBM-UHFFFAOYSA-N
MW418.13 g/mol
LogP1.51
Rot. Bonds9

About [2-[(2-bromo-2-methylpropanoyl)oxymethylamino]ethylamino]methyl 2-bromo-2-methylpropanoate

[2-[(2-bromo-2-methylpropanoyl)oxymethylamino]ethylamino]methyl 2-bromo-2-methylpropanoate (PubChem CID 20815853) has the molecular formula C12H22Br2N2O4 and a molecular weight of 418.13 g/mol. Its IUPAC name is [2-[(2-bromo-2-methylpropanoyl)oxymethylamino]ethylamino]methyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[2-[(2-bromo-2-methylpropanoyl)oxymethylamino]ethylamino]methyl 2-bromo-2-methylpropanoate
PubChem CID20815853
Molecular FormulaC12H22Br2N2O4
Molecular Weight418.13 g/mol
Exact Mass415.99
IUPAC Name[2-[(2-bromo-2-methylpropanoyl)oxymethylamino]ethylamino]methyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCNCCNCOC(=O)C(C)(C)Br
InChIInChI=1S/C12H22Br2N2O4/c1-11(2,13)9(17)19-7-15-5-6-16-8-20-10(18)12(3,4)14/h15-16H,5-8H2,1-4H3
InChIKeyWUUHOQIAPWBOBM-UHFFFAOYSA-N
XLogP1.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.13
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(2-Bromo-2-methylpropanoyl)oxyethylamino]ethylamino]ethyl 2-bromo-2-methylpropanoate
CID 20815845

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-2-methylpropanoyl)oxymethylamino]ethylamino]methyl 2-bromo-2-methylpropanoate?
The IUPAC name of [2-[(2-bromo-2-methylpropanoyl)oxymethylamino]ethylamino]methyl 2-bromo-2-methylpropanoate (CID 20815853) is [2-[(2-bromo-2-methylpropanoyl)oxymethylamino]ethylamino]methyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for [2-[(2-bromo-2-methylpropanoyl)oxymethylamino]ethylamino]methyl 2-bromo-2-methylpropanoate?
The canonical SMILES for [2-[(2-bromo-2-methylpropanoyl)oxymethylamino]ethylamino]methyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCNCCNCOC(=O)C(C)(C)Br.
What is the InChIKey of [2-[(2-bromo-2-methylpropanoyl)oxymethylamino]ethylamino]methyl 2-bromo-2-methylpropanoate?
The InChIKey is WUUHOQIAPWBOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Br2N2O4/c1-11(2,13)9(17)19-7-15-5-6-16-8-20-10(18)12(3,4)14/h15-16H,5-8H2,1-4H3.
What are the key properties of [2-[(2-bromo-2-methylpropanoyl)oxymethylamino]ethylamino]methyl 2-bromo-2-methylpropanoate?
[2-[(2-bromo-2-methylpropanoyl)oxymethylamino]ethylamino]methyl 2-bromo-2-methylpropanoate has a molecular weight of 418.13 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromo-2-methylpropanoyl)oxymethylamino]ethylamino]methyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 20815853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).