N-(2-bromoethyl)prop-1-ene-1,3-diamine;hydrobromide

C5H12Br2N2 — CID 175317001

IUPACN-(2-bromoethyl)prop-1-ene-1,3-diamine;hydrobromide
SMILESBr.NCC=CNCCBr
InChIInChI=1S/C5H11BrN2.BrH/c6-2-5-8-4-1-3-7;/h1,4,8H,2-3,5,7H2;1H
InChIKeySOEJJYQSQHUOPX-UHFFFAOYSA-N
MW259.97 g/mol
LogP1.02
Rot. Bonds4

About N-(2-bromoethyl)prop-1-ene-1,3-diamine;hydrobromide

N-(2-bromoethyl)prop-1-ene-1,3-diamine;hydrobromide (PubChem CID 175317001) has the molecular formula C5H12Br2N2 and a molecular weight of 259.97 g/mol. Its IUPAC name is N-(2-bromoethyl)prop-1-ene-1,3-diamine;hydrobromide.

Molecular Properties

Compound NameN-(2-bromoethyl)prop-1-ene-1,3-diamine;hydrobromide
PubChem CID175317001
Molecular FormulaC5H12Br2N2
Molecular Weight259.97 g/mol
Exact Mass257.94
IUPAC NameN-(2-bromoethyl)prop-1-ene-1,3-diamine;hydrobromide
SMILESBr.NCC=CNCCBr
InChIInChI=1S/C5H11BrN2.BrH/c6-2-5-8-4-1-3-7;/h1,4,8H,2-3,5,7H2;1H
InChIKeySOEJJYQSQHUOPX-UHFFFAOYSA-N
XLogP1.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.97
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-(2-bromoethyl)prop-1-ene-1,3-diamine;hydrobromide?
The IUPAC name of N-(2-bromoethyl)prop-1-ene-1,3-diamine;hydrobromide (CID 175317001) is N-(2-bromoethyl)prop-1-ene-1,3-diamine;hydrobromide.
What is the SMILES notation for N-(2-bromoethyl)prop-1-ene-1,3-diamine;hydrobromide?
The canonical SMILES for N-(2-bromoethyl)prop-1-ene-1,3-diamine;hydrobromide is Br.NCC=CNCCBr.
What is the InChIKey of N-(2-bromoethyl)prop-1-ene-1,3-diamine;hydrobromide?
The InChIKey is SOEJJYQSQHUOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrN2.BrH/c6-2-5-8-4-1-3-7;/h1,4,8H,2-3,5,7H2;1H.
What are the key properties of N-(2-bromoethyl)prop-1-ene-1,3-diamine;hydrobromide?
N-(2-bromoethyl)prop-1-ene-1,3-diamine;hydrobromide has a molecular weight of 259.97 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)prop-1-ene-1,3-diamine;hydrobromide is sourced from PubChem (CID 175317001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).