2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one

C13H18BrN3O — CID 113408314

IUPAC2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Nc1cc(Br)ccc1N)C(=O)N1CCCC1
InChIInChI=1S/C13H18BrN3O/c1-9(13(18)17-6-2-3-7-17)16-12-8-10(14)4-5-11(12)15/h4-5,8-9,16H,2-3,6-7,15H2,1H3
InChIKeyNSLZSJMBVZZTEW-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.45
Rot. Bonds3

About 2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one

2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 113408314) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID113408314
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Nc1cc(Br)ccc1N)C(=O)N1CCCC1
InChIInChI=1S/C13H18BrN3O/c1-9(13(18)17-6-2-3-7-17)16-12-8-10(14)4-5-11(12)15/h4-5,8-9,16H,2-3,6-7,15H2,1H3
InChIKeyNSLZSJMBVZZTEW-UHFFFAOYSA-N
XLogP2.45
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.45
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-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 54955580
2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43806052
1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one
CID 43555646
2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one
CID 107286522
2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43119481
2,5-dibromo-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 114372812
4-bromo-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 51147959
2-(4-bromo-3-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43083553
5-bromo-2-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)benzamide
CID 65307144
1-pyrrolidin-1-yl-2-(2,4,5-trifluoroanilino)propan-1-one
CID 62815898
2-(2,4-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083827
2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone
CID 116851346

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one (CID 113408314) is 2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one is CC(Nc1cc(Br)ccc1N)C(=O)N1CCCC1.
What is the InChIKey of 2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is NSLZSJMBVZZTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-9(13(18)17-6-2-3-7-17)16-12-8-10(14)4-5-11(12)15/h4-5,8-9,16H,2-3,6-7,15H2,1H3.
What are the key properties of 2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one?
2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 312.21 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 113408314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).