1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one

C13H17BrN2O — CID 115557404

IUPAC1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one
SMILESCCC1CC(=O)N(Cc2ccc(Br)c(N)c2)C1
InChIInChI=1S/C13H17BrN2O/c1-2-9-6-13(17)16(7-9)8-10-3-4-11(14)12(15)5-10/h3-5,9H,2,6-8,15H2,1H3
InChIKeyWFJWZKPTOKQCQR-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.79
Rot. Bonds3

About 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one

1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one (PubChem CID 115557404) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one
PubChem CID115557404
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one
SMILESCCC1CC(=O)N(Cc2ccc(Br)c(N)c2)C1
InChIInChI=1S/C13H17BrN2O/c1-2-9-6-13(17)16(7-9)8-10-3-4-11(14)12(15)5-10/h3-5,9H,2,6-8,15H2,1H3
InChIKeyWFJWZKPTOKQCQR-UHFFFAOYSA-N
XLogP2.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one?
The IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one (CID 115557404) is 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one.
What is the SMILES notation for 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one?
The canonical SMILES for 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one is CCC1CC(=O)N(Cc2ccc(Br)c(N)c2)C1.
What is the InChIKey of 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one?
The InChIKey is WFJWZKPTOKQCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-2-9-6-13(17)16(7-9)8-10-3-4-11(14)12(15)5-10/h3-5,9H,2,6-8,15H2,1H3.
What are the key properties of 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one?
1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one has a molecular weight of 297.20 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one is sourced from PubChem (CID 115557404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).