1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one

C15H20BrNO2 — CID 104512444

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(Cc2cc(OC)ccc2Br)C1
InChIInChI=1S/C15H20BrNO2/c1-3-4-11-7-15(18)17(9-11)10-12-8-13(19-2)5-6-14(12)16/h5-6,8,11H,3-4,7,9-10H2,1-2H3
InChIKeyYBTHTXVUWMCVFL-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.61
Rot. Bonds5

About 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one

1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one (PubChem CID 104512444) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one
PubChem CID104512444
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(Cc2cc(OC)ccc2Br)C1
InChIInChI=1S/C15H20BrNO2/c1-3-4-11-7-15(18)17(9-11)10-12-8-13(19-2)5-6-14(12)16/h5-6,8,11H,3-4,7,9-10H2,1-2H3
InChIKeyYBTHTXVUWMCVFL-UHFFFAOYSA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one
CID 65326420
1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180750
4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511862
1-[(2-bromo-5-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 65326183
1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671055
4-(4,4-difluorobut-3-enyl)-1-[(2-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 162582963
1-[(2-amino-5-fluorophenyl)methyl]-4-propylpyrrolidin-2-one
CID 104510823
S-[[1-[(2,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666820
1-[(2,5-dimethoxyphenyl)methyl]-4-ethenylpyrrolidin-2-one
CID 168684467
1-[(2-amino-6-bromophenyl)methyl]-4-propylpyrrolidin-2-one
CID 104510848
1-[(2-bromo-5-methoxyphenyl)methyl]-2-ethyl-5-propylpiperazine
CID 65331268
3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481439

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one (CID 104512444) is 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one is CCCC1CC(=O)N(Cc2cc(OC)ccc2Br)C1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one?
The InChIKey is YBTHTXVUWMCVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-3-4-11-7-15(18)17(9-11)10-12-8-13(19-2)5-6-14(12)16/h5-6,8,11H,3-4,7,9-10H2,1-2H3.
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one?
1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one has a molecular weight of 326.23 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one is sourced from PubChem (CID 104512444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).