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

C13H17BrN2O — CID 168504969

IUPAC1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one
SMILESNc1ccc(CCN2CC(CBr)CC2=O)cc1
InChIInChI=1S/C13H17BrN2O/c14-8-11-7-13(17)16(9-11)6-5-10-1-3-12(15)4-2-10/h1-4,11H,5-9,15H2
InChIKeyIKTAXNOQFAEOMR-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.05
Rot. Bonds4

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

1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one (PubChem CID 168504969) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one
PubChem CID168504969
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one
SMILESNc1ccc(CCN2CC(CBr)CC2=O)cc1
InChIInChI=1S/C13H17BrN2O/c14-8-11-7-13(17)16(9-11)6-5-10-1-3-12(15)4-2-10/h1-4,11H,5-9,15H2
InChIKeyIKTAXNOQFAEOMR-UHFFFAOYSA-N
XLogP2.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168504956
4-(bromomethyl)-1-(2-imidazo[1,2-a]pyridin-6-ylethyl)pyrrolidin-2-one
CID 168504970
4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one
CID 168507981
1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669677
[1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681654
1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663110
[1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680902
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
4-(azidomethyl)-1-[2-(4-ethylphenyl)ethyl]pyrrolidin-2-one
CID 168656177
4-(bromomethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168504911
[1-[2-(4-tert-butylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680607
[1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672882

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one?
The IUPAC name of 1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one (CID 168504969) is 1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one is Nc1ccc(CCN2CC(CBr)CC2=O)cc1.
What is the InChIKey of 1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one?
The InChIKey is IKTAXNOQFAEOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c14-8-11-7-13(17)16(9-11)6-5-10-1-3-12(15)4-2-10/h1-4,11H,5-9,15H2.
What are the key properties of 1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one?
1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one has a molecular weight of 297.20 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168504969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).