2-(2-aminoethylamino)ethyl 2-bromo-2-methylpropanoate

C8H17BrN2O2 — CID 20815847

IUPAC2-(2-aminoethylamino)ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCNCCN
InChIInChI=1S/C8H17BrN2O2/c1-8(2,9)7(12)13-6-5-11-4-3-10/h11H,3-6,10H2,1-2H3
InChIKeyCSKMCDMZTRDZIC-UHFFFAOYSA-N
MW253.14 g/mol
LogP0.25
Rot. Bonds6

About 2-(2-aminoethylamino)ethyl 2-bromo-2-methylpropanoate

2-(2-aminoethylamino)ethyl 2-bromo-2-methylpropanoate (PubChem CID 20815847) has the molecular formula C8H17BrN2O2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 2-(2-aminoethylamino)ethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name2-(2-aminoethylamino)ethyl 2-bromo-2-methylpropanoate
PubChem CID20815847
Molecular FormulaC8H17BrN2O2
Molecular Weight253.14 g/mol
Exact Mass252.05
IUPAC Name2-(2-aminoethylamino)ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCNCCN
InChIInChI=1S/C8H17BrN2O2/c1-8(2,9)7(12)13-6-5-11-4-3-10/h11H,3-6,10H2,1-2H3
InChIKeyCSKMCDMZTRDZIC-UHFFFAOYSA-N
XLogP0.25
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)ethyl 2-bromo-2-methylpropanoate?
The IUPAC name of 2-(2-aminoethylamino)ethyl 2-bromo-2-methylpropanoate (CID 20815847) is 2-(2-aminoethylamino)ethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 2-(2-aminoethylamino)ethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 2-(2-aminoethylamino)ethyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCCNCCN.
What is the InChIKey of 2-(2-aminoethylamino)ethyl 2-bromo-2-methylpropanoate?
The InChIKey is CSKMCDMZTRDZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrN2O2/c1-8(2,9)7(12)13-6-5-11-4-3-10/h11H,3-6,10H2,1-2H3.
What are the key properties of 2-(2-aminoethylamino)ethyl 2-bromo-2-methylpropanoate?
2-(2-aminoethylamino)ethyl 2-bromo-2-methylpropanoate has a molecular weight of 253.14 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)ethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 20815847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).