4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one

C12H16BrN3O — CID 168504939

IUPAC4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1CCNc1ccncc1
InChIInChI=1S/C12H16BrN3O/c13-8-10-7-12(17)16(9-10)6-5-15-11-1-3-14-4-2-11/h1-4,10H,5-9H2,(H,14,15)
InChIKeyINMGBWCYBXKEJZ-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.74
Rot. Bonds5

About 4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one

4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one (PubChem CID 168504939) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one
PubChem CID168504939
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1CCNc1ccncc1
InChIInChI=1S/C12H16BrN3O/c13-8-10-7-12(17)16(9-10)6-5-15-11-1-3-14-4-2-11/h1-4,10H,5-9H2,(H,14,15)
InChIKeyINMGBWCYBXKEJZ-UHFFFAOYSA-N
XLogP1.74
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168714851
1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168657197
4-(bromomethyl)-1-(2,2-difluoroethyl)pyrrolidin-2-one
CID 168504854
4-(bromomethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168504911
1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670940
4-(chloromethyl)-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one
CID 168508263
1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168504969
4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168504956
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid
CID 168504951
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
4-(bromomethyl)-1-(2-imidazo[1,2-a]pyridin-6-ylethyl)pyrrolidin-2-one
CID 168504970
tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
CID 168503582

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one (CID 168504939) is 4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one is O=C1CC(CBr)CN1CCNc1ccncc1.
What is the InChIKey of 4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one?
The InChIKey is INMGBWCYBXKEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c13-8-10-7-12(17)16(9-10)6-5-15-11-1-3-14-4-2-11/h1-4,10H,5-9H2,(H,14,15).
What are the key properties of 4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one?
4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one has a molecular weight of 298.18 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168504939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).