2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone

C13H17BrN2O — CID 116851346

IUPAC2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(Br)cc1C(N)C(=O)N1CCCC1
InChIInChI=1S/C13H17BrN2O/c1-9-4-5-10(14)8-11(9)12(15)13(17)16-6-2-3-7-16/h4-5,8,12H,2-3,6-7,15H2,1H3
InChIKeyZZDITCUEMDACJR-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.38
Rot. Bonds2

About 2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone

2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone (PubChem CID 116851346) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone
PubChem CID116851346
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(Br)cc1C(N)C(=O)N1CCCC1
InChIInChI=1S/C13H17BrN2O/c1-9-4-5-10(14)8-11(9)12(15)13(17)16-6-2-3-7-16/h4-5,8,12H,2-3,6-7,15H2,1H3
InChIKeyZZDITCUEMDACJR-UHFFFAOYSA-N
XLogP2.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851410
2-amino-1-pyrrolidin-1-yl-2-(2,4,5-trimethylphenyl)ethanone
CID 116851324
2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43806052
methyl 2-amino-2-(5-bromo-2-methylphenyl)acetate
CID 116856962
2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone
CID 106151029
2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone
CID 43806024
2-amino-2-(4-ethoxy-3-methylphenyl)-1-pyrrolidin-1-ylethanone
CID 116851317
5-bromo-2-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)benzamide
CID 65307144
2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 113408314
2-amino-2-(4-bromothiophen-2-yl)-1-pyrrolidin-1-ylethanone
CID 116851326
2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 54955580
2-amino-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24693981

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone (CID 116851346) is 2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone is Cc1ccc(Br)cc1C(N)C(=O)N1CCCC1.
What is the InChIKey of 2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone?
The InChIKey is ZZDITCUEMDACJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-9-4-5-10(14)8-11(9)12(15)13(17)16-6-2-3-7-16/h4-5,8,12H,2-3,6-7,15H2,1H3.
What are the key properties of 2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone?
2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone has a molecular weight of 297.20 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 116851346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).