2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide

C13H17BrN2O — CID 44727270

IUPAC2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=C1\CCCN1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16N2O.BrH/c1-10-4-6-11(7-5-10)12(16)9-15-8-2-3-13(15)14;/h4-7,14H,2-3,8-9H2,1H3;1H/b14-13+;
InChIKeyJKDKSXYHFHNFMB-IERUDJENSA-N
MW297.20 g/mol
LogP2.83
Rot. Bonds3

About 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide

2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide (PubChem CID 44727270) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide
PubChem CID44727270
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=C1\CCCN1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16N2O.BrH/c1-10-4-6-11(7-5-10)12(16)9-15-8-2-3-13(15)14;/h4-7,14H,2-3,8-9H2,1H3;1H/b14-13+;
InChIKeyJKDKSXYHFHNFMB-IERUDJENSA-N
XLogP2.83
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
The IUPAC name of 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide (CID 44727270) is 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide is Br.[H]/N=C1\CCCN1CC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
The InChIKey is JKDKSXYHFHNFMB-IERUDJENSA-N. The full InChI is InChI=1S/C13H16N2O.BrH/c1-10-4-6-11(7-5-10)12(16)9-15-8-2-3-13(15)14;/h4-7,14H,2-3,8-9H2,1H3;1H/b14-13+;.
What are the key properties of 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide has a molecular weight of 297.20 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide is sourced from PubChem (CID 44727270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).