1-[(2-amino-6-bromophenyl)methyl]-4-propylpyrrolidin-2-one

C14H19BrN2O — CID 104510848

IUPAC1-[(2-amino-6-bromophenyl)methyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(Cc2c(N)cccc2Br)C1
InChIInChI=1S/C14H19BrN2O/c1-2-4-10-7-14(18)17(8-10)9-11-12(15)5-3-6-13(11)16/h3,5-6,10H,2,4,7-9,16H2,1H3
InChIKeyWQGUEMNWWDFJDC-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.18
Rot. Bonds4

About 1-[(2-amino-6-bromophenyl)methyl]-4-propylpyrrolidin-2-one

1-[(2-amino-6-bromophenyl)methyl]-4-propylpyrrolidin-2-one (PubChem CID 104510848) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-[(2-amino-6-bromophenyl)methyl]-4-propylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-amino-6-bromophenyl)methyl]-4-propylpyrrolidin-2-one
PubChem CID104510848
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name1-[(2-amino-6-bromophenyl)methyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(Cc2c(N)cccc2Br)C1
InChIInChI=1S/C14H19BrN2O/c1-2-4-10-7-14(18)17(8-10)9-11-12(15)5-3-6-13(11)16/h3,5-6,10H,2,4,7-9,16H2,1H3
InChIKeyWQGUEMNWWDFJDC-UHFFFAOYSA-N
XLogP3.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.18
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-[(2-amino-6-bromophenyl)methyl]-4-propylpyrrolidin-2-one?
The IUPAC name of 1-[(2-amino-6-bromophenyl)methyl]-4-propylpyrrolidin-2-one (CID 104510848) is 1-[(2-amino-6-bromophenyl)methyl]-4-propylpyrrolidin-2-one.
What is the SMILES notation for 1-[(2-amino-6-bromophenyl)methyl]-4-propylpyrrolidin-2-one?
The canonical SMILES for 1-[(2-amino-6-bromophenyl)methyl]-4-propylpyrrolidin-2-one is CCCC1CC(=O)N(Cc2c(N)cccc2Br)C1.
What is the InChIKey of 1-[(2-amino-6-bromophenyl)methyl]-4-propylpyrrolidin-2-one?
The InChIKey is WQGUEMNWWDFJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-2-4-10-7-14(18)17(8-10)9-11-12(15)5-3-6-13(11)16/h3,5-6,10H,2,4,7-9,16H2,1H3.
What are the key properties of 1-[(2-amino-6-bromophenyl)methyl]-4-propylpyrrolidin-2-one?
1-[(2-amino-6-bromophenyl)methyl]-4-propylpyrrolidin-2-one has a molecular weight of 311.22 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-6-bromophenyl)methyl]-4-propylpyrrolidin-2-one is sourced from PubChem (CID 104510848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).