2-[3-aminopropyl-[2-(2-bromopropanoyloxy)ethyl]amino]ethyl 2-bromopropanoate

C13H24Br2N2O4 — CID 162508859

IUPAC2-[3-aminopropyl-[2-(2-bromopropanoyloxy)ethyl]amino]ethyl 2-bromopropanoate
SMILESCC(Br)C(=O)OCCN(CCCN)CCOC(=O)C(C)Br
InChIInChI=1S/C13H24Br2N2O4/c1-10(14)12(18)20-8-6-17(5-3-4-16)7-9-21-13(19)11(2)15/h10-11H,3-9,16H2,1-2H3
InChIKeyHFTNDCDCLMJHOG-UHFFFAOYSA-N
MW432.15 g/mol
LogP1.29
Rot. Bonds11

About 2-[3-aminopropyl-[2-(2-bromopropanoyloxy)ethyl]amino]ethyl 2-bromopropanoate

2-[3-aminopropyl-[2-(2-bromopropanoyloxy)ethyl]amino]ethyl 2-bromopropanoate (PubChem CID 162508859) has the molecular formula C13H24Br2N2O4 and a molecular weight of 432.15 g/mol. Its IUPAC name is 2-[3-aminopropyl-[2-(2-bromopropanoyloxy)ethyl]amino]ethyl 2-bromopropanoate.

Molecular Properties

Compound Name2-[3-aminopropyl-[2-(2-bromopropanoyloxy)ethyl]amino]ethyl 2-bromopropanoate
PubChem CID162508859
Molecular FormulaC13H24Br2N2O4
Molecular Weight432.15 g/mol
Exact Mass430.01
IUPAC Name2-[3-aminopropyl-[2-(2-bromopropanoyloxy)ethyl]amino]ethyl 2-bromopropanoate
SMILESCC(Br)C(=O)OCCN(CCCN)CCOC(=O)C(C)Br
InChIInChI=1S/C13H24Br2N2O4/c1-10(14)12(18)20-8-6-17(5-3-4-16)7-9-21-13(19)11(2)15/h10-11H,3-9,16H2,1-2H3
InChIKeyHFTNDCDCLMJHOG-UHFFFAOYSA-N
XLogP1.29
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.15
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-aminopropyl-[2-(2-bromopropanoyloxy)ethyl]amino]ethyl 2-bromopropanoate?
The IUPAC name of 2-[3-aminopropyl-[2-(2-bromopropanoyloxy)ethyl]amino]ethyl 2-bromopropanoate (CID 162508859) is 2-[3-aminopropyl-[2-(2-bromopropanoyloxy)ethyl]amino]ethyl 2-bromopropanoate.
What is the SMILES notation for 2-[3-aminopropyl-[2-(2-bromopropanoyloxy)ethyl]amino]ethyl 2-bromopropanoate?
The canonical SMILES for 2-[3-aminopropyl-[2-(2-bromopropanoyloxy)ethyl]amino]ethyl 2-bromopropanoate is CC(Br)C(=O)OCCN(CCCN)CCOC(=O)C(C)Br.
What is the InChIKey of 2-[3-aminopropyl-[2-(2-bromopropanoyloxy)ethyl]amino]ethyl 2-bromopropanoate?
The InChIKey is HFTNDCDCLMJHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24Br2N2O4/c1-10(14)12(18)20-8-6-17(5-3-4-16)7-9-21-13(19)11(2)15/h10-11H,3-9,16H2,1-2H3.
What are the key properties of 2-[3-aminopropyl-[2-(2-bromopropanoyloxy)ethyl]amino]ethyl 2-bromopropanoate?
2-[3-aminopropyl-[2-(2-bromopropanoyloxy)ethyl]amino]ethyl 2-bromopropanoate has a molecular weight of 432.15 g/mol, XLogP of 1.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-aminopropyl-[2-(2-bromopropanoyloxy)ethyl]amino]ethyl 2-bromopropanoate is sourced from PubChem (CID 162508859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).