1-(2-amino-5-bromophenyl)-3-pyrrolidin-2-ylpropan-2-one

C13H17BrN2O — CID 175308522

IUPAC1-(2-amino-5-bromophenyl)-3-pyrrolidin-2-ylpropan-2-one
SMILESNc1ccc(Br)cc1CC(=O)CC1CCCN1
InChIInChI=1S/C13H17BrN2O/c14-10-3-4-13(15)9(6-10)7-12(17)8-11-2-1-5-16-11/h3-4,6,11,16H,1-2,5,7-8,15H2
InChIKeyHJKWNAAYSZHPTB-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.29
Rot. Bonds4

About 1-(2-amino-5-bromophenyl)-3-pyrrolidin-2-ylpropan-2-one

1-(2-amino-5-bromophenyl)-3-pyrrolidin-2-ylpropan-2-one (PubChem CID 175308522) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 1-(2-amino-5-bromophenyl)-3-pyrrolidin-2-ylpropan-2-one.

Molecular Properties

Compound Name1-(2-amino-5-bromophenyl)-3-pyrrolidin-2-ylpropan-2-one
PubChem CID175308522
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name1-(2-amino-5-bromophenyl)-3-pyrrolidin-2-ylpropan-2-one
SMILESNc1ccc(Br)cc1CC(=O)CC1CCCN1
InChIInChI=1S/C13H17BrN2O/c14-10-3-4-13(15)9(6-10)7-12(17)8-11-2-1-5-16-11/h3-4,6,11,16H,1-2,5,7-8,15H2
InChIKeyHJKWNAAYSZHPTB-UHFFFAOYSA-N
XLogP2.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-ethylphenyl)methyl]pyrrolidine
CID 84808304
1-(2-chlorophenyl)-3-pyrrolidin-2-ylpropan-2-one
CID 116560934
1-(4-fluorophenyl)-3-pyrrolidin-2-ylpropan-2-one
CID 116560826
1-(4-hydroxyphenyl)-3-pyrrolidin-2-ylpropan-2-one
CID 116560927
1-(2-amino-5-fluorophenyl)-2-piperidin-2-ylethanone
CID 105497824
N-[(4-bromo-2-methylphenyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 119780998
N-[(4-bromo-2-chlorophenyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 119753695
2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone
CID 114239637
1-phenyl-3-piperidin-2-ylpropan-2-one
CID 22237365
1-amino-3-[(2R)-pyrrolidin-2-yl]propan-2-one
CID 54308072
N-(5-bromo-2-methylphenyl)-N-methyl-2-pyrrolidin-2-ylacetamide
CID 115160149
4-bromo-2-(2-piperidin-2-ylethylsulfanyl)aniline
CID 79533405

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-bromophenyl)-3-pyrrolidin-2-ylpropan-2-one?
The IUPAC name of 1-(2-amino-5-bromophenyl)-3-pyrrolidin-2-ylpropan-2-one (CID 175308522) is 1-(2-amino-5-bromophenyl)-3-pyrrolidin-2-ylpropan-2-one.
What is the SMILES notation for 1-(2-amino-5-bromophenyl)-3-pyrrolidin-2-ylpropan-2-one?
The canonical SMILES for 1-(2-amino-5-bromophenyl)-3-pyrrolidin-2-ylpropan-2-one is Nc1ccc(Br)cc1CC(=O)CC1CCCN1.
What is the InChIKey of 1-(2-amino-5-bromophenyl)-3-pyrrolidin-2-ylpropan-2-one?
The InChIKey is HJKWNAAYSZHPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c14-10-3-4-13(15)9(6-10)7-12(17)8-11-2-1-5-16-11/h3-4,6,11,16H,1-2,5,7-8,15H2.
What are the key properties of 1-(2-amino-5-bromophenyl)-3-pyrrolidin-2-ylpropan-2-one?
1-(2-amino-5-bromophenyl)-3-pyrrolidin-2-ylpropan-2-one has a molecular weight of 297.20 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-bromophenyl)-3-pyrrolidin-2-ylpropan-2-one is sourced from PubChem (CID 175308522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).