N-(4-((2-bromoethyl)methylamino)-2-butynyl)-2-pyrrolidone

HCID 129482

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Basic information

CAS: 106976-61-8
Standard SMILES: CN(CC#CCN1CCCC1=O)CCBr
InChIKey: NBRZZHJIPNSJMI-UHFFFAOYSA-N
Molecular formula: C11H17BrN2O
Average molar mass: 273.17 g/mol
Monoisotopic mass: 272.05243

Overview

N-methyl-N-(2-bromoethyl)amino analog of oxotremorine; RN & structure given in first source; RN given refers to parent cpd

Names & identifiers

Preferred name: N-(4-((2-bromoethyl)methylamino)-2-butynyl)-2-pyrrolidone
IUPAC: 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one
English name: N-(4-((2-bromoethyl)methylamino)-2-butynyl)-2-pyrrolidone
Molecular weight: 0

Names & synonyms

4-Bembp106976-61-8N-(4-((2-Bromoethyl)methylamino)-2-butynyl)-2-pyrrolidoneDTXSID60147849RefChem:162014DTXCID2070340CHEMBL425911-{4-[(2-bromoethyl)(methyl)amino]but-2-yn-1-yl}pyrrolidin-2-one2-Pyrrolidinone, 1-(4-((2-bromoethyl)methylamino)-2-butynyl)-BR-401BR-401(pharmaceutical)1-[4-[(2-Bromoethyl)methylamino]-2-butynyl]-2-pyrrolizinone

Database identifiers

CAS: 106976-61-8
PubChem CID: 129482
DTXSID: DTXSID60147849
ChEMBL: CHEMBL42591
Nikkaji: J227.594E

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 23.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 279

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Compound notes

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