2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate

C13H23Br2NO4 — CID 102025529

IUPAC2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate
SMILESCN(CCOC(=O)C(C)(C)Br)CCOC(=O)C(C)(C)Br
InChIInChI=1S/C13H23Br2NO4/c1-12(2,14)10(17)19-8-6-16(5)7-9-20-11(18)13(3,4)15/h6-9H2,1-5H3
InChIKeyTUTDQNNHTLXJEJ-UHFFFAOYSA-N
MW417.14 g/mol
LogP2.35
Rot. Bonds8

About 2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate

2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate (PubChem CID 102025529) has the molecular formula C13H23Br2NO4 and a molecular weight of 417.14 g/mol. Its IUPAC name is 2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate
PubChem CID102025529
Molecular FormulaC13H23Br2NO4
Molecular Weight417.14 g/mol
Exact Mass415.00
IUPAC Name2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate
SMILESCN(CCOC(=O)C(C)(C)Br)CCOC(=O)C(C)(C)Br
InChIInChI=1S/C13H23Br2NO4/c1-12(2,14)10(17)19-8-6-16(5)7-9-20-11(18)13(3,4)15/h6-9H2,1-5H3
InChIKeyTUTDQNNHTLXJEJ-UHFFFAOYSA-N
XLogP2.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.14
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]amino]ethyl 2,2,3,3-tetramethylbutanoate
CID 20759309
2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate
CID 90710467
2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate
CID 102204004
2-butanoyloxyethyl 2-bromo-2-methylpropanoate
CID 177392041
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-bromo-2-methylpropanoate
CID 11038281
2-[2-chloroethyl(methyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate
CID 6453495
2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate
CID 170351919
hydroxymethyl 2-bromo-2-methylpropanoate
CID 23575450
undecyl 2-bromo-2-methylpropanoate
CID 87551125
2-(dimethylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 89069139
octadecyl 2-bromo-2-methylpropanoate
CID 71310893
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate?
The IUPAC name of 2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate (CID 102025529) is 2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate is CN(CCOC(=O)C(C)(C)Br)CCOC(=O)C(C)(C)Br.
What is the InChIKey of 2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate?
The InChIKey is TUTDQNNHTLXJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23Br2NO4/c1-12(2,14)10(17)19-8-6-16(5)7-9-20-11(18)13(3,4)15/h6-9H2,1-5H3.
What are the key properties of 2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate?
2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate has a molecular weight of 417.14 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 102025529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).