1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one

C12H19BrN2O — CID 3081170

IUPAC1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1CC#CCN(C)CCBr
InChIInChI=1S/C12H19BrN2O/c1-11-5-6-12(16)15(11)9-4-3-8-14(2)10-7-13/h11H,5-10H2,1-2H3
InChIKeyFVSDMCIPTPSVSW-UHFFFAOYSA-N
MW287.20 g/mol
LogP1.33
Rot. Bonds4

About 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one

1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one (PubChem CID 3081170) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one
PubChem CID3081170
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1CC#CCN(C)CCBr
InChIInChI=1S/C12H19BrN2O/c1-11-5-6-12(16)15(11)9-4-3-8-14(2)10-7-13/h11H,5-10H2,1-2H3
InChIKeyFVSDMCIPTPSVSW-UHFFFAOYSA-N
XLogP1.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Pyrrolidinone, 1-(4-(dimethylamino)-2-butynyl)-5-methyl-, (+-)-
CID 3055062
2-Butyn-1-aminium, 4-(2-methyl-5-oxo-1-pyrrolidinyl)-N,N,N-trimethyl-, iodide
CID 3088972
2-Pyrrolidinone, 5-methyl-1-(4-(1-pyrrolidinyl)-2-butynyl)-, (+-)-
CID 3055365
2-Pyrrolidinone, 1-[4-(1-azetidinyl)-2-butyn-1-yl]-5-methyl-
CID 3086902
N-Ethyl-N,N-dimethyl-4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-yn-1-aminium iodide
CID 3086903
N-(4-((2-bromoethyl)methylamino)-2-butynyl)-2-pyrrolidone
CID 129482
2-Pyrrolidinone, 5-methyl-1-[4-(1-pyrrolidinyl)-2-butynyl]-, (R)-
CID 3062680
(5S)-5-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
CID 3062682
Trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium
CID 3088973
1-[4-[3-Bromopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one
CID 13935688
5-Methyl-1-[4-(1-methylaziridin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one bromide
CID 44373503
2-Pyrrolidinone, 1-[4-(diethylamino)-2-butynyl]-5-methyl-
CID 3086900

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one (CID 3081170) is 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one is CC1CCC(=O)N1CC#CCN(C)CCBr.
What is the InChIKey of 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one?
The InChIKey is FVSDMCIPTPSVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-11-5-6-12(16)15(11)9-4-3-8-14(2)10-7-13/h11H,5-10H2,1-2H3.
What are the key properties of 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one?
1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one has a molecular weight of 287.20 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 3081170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).