2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone

C15H21BrN2O3 — CID 115581308

IUPAC2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
SMILESCOc1cc(CNCC(=O)N2CCCC2)cc(Br)c1OC
InChIInChI=1S/C15H21BrN2O3/c1-20-13-8-11(7-12(16)15(13)21-2)9-17-10-14(19)18-5-3-4-6-18/h7-8,17H,3-6,9-10H2,1-2H3
InChIKeyFOLHWZPQAXYFFN-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.18
Rot. Bonds6

About 2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone

2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 115581308) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID115581308
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
SMILESCOc1cc(CNCC(=O)N2CCCC2)cc(Br)c1OC
InChIInChI=1S/C15H21BrN2O3/c1-20-13-8-11(7-12(16)15(13)21-2)9-17-10-14(19)18-5-3-4-6-18/h7-8,17H,3-6,9-10H2,1-2H3
InChIKeyFOLHWZPQAXYFFN-UHFFFAOYSA-N
XLogP2.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 112684699
2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-N-propylacetamide
CID 43406327
2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 113255289
2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103581539
1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylamino]ethanone
CID 28575460
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43400031
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 54917908
1-(3-bromo-4,5-dimethoxyphenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735823
2-[(2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 28570278
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64569253
1-(azepan-1-yl)-2-[(2-methoxyphenyl)methylamino]ethanone
CID 28570429
2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103351027

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone (CID 115581308) is 2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone is COc1cc(CNCC(=O)N2CCCC2)cc(Br)c1OC.
What is the InChIKey of 2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is FOLHWZPQAXYFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-20-13-8-11(7-12(16)15(13)21-2)9-17-10-14(19)18-5-3-4-6-18/h7-8,17H,3-6,9-10H2,1-2H3.
What are the key properties of 2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone?
2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 357.25 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 115581308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).