2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone bromide

C13H16BrN2O- — CID 21203759

IUPAC2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone bromide
SMILES[Br-].[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/p-1/b14-13+;
InChIKeyJKDKSXYHFHNFMB-IERUDJENSA-M
MW296.19 g/mol
LogP-0.75
Rot. Bonds3

About 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone bromide

2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone bromide (PubChem CID 21203759) has the molecular formula C13H16BrN2O- and a molecular weight of 296.19 g/mol. Its IUPAC name is 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone bromide
PubChem CID21203759
Molecular FormulaC13H16BrN2O-
Molecular Weight296.19 g/mol
Exact Mass295.05
IUPAC Name2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone bromide
SMILES[Br-].[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/p-1/b14-13+;
InChIKeyJKDKSXYHFHNFMB-IERUDJENSA-M
XLogP-0.75
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4'-Methyl-alpha-pyrrolidinopropiophenone
CID 6430745
1-(4-Bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide
CID 15945173
CID 15944810
CID 15944810
4'-Methyl-alpha-pyrrolidinobutyrophenone
CID 57486975
(2S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylbutan-1-one
CID 96365834
1-(4-Chlorophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide
CID 15945169
(2R)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one
CID 92973650
1-(4-Bromophenyl)-2-(2-iminopyrrolidinyl)ethan-1-one
CID 1278180
1-(4-Phenylphenyl)-2-(1-pyrrolin-2-ylamino)ethan-1-one
CID 2322489
2(1H)-Imino-3-methyl-1-(4-phenylbenzoylmethyl)pyridine
CID 625026
1-(4-Methylphenyl)-2-pyrrolidin-1-ylethanone
CID 15811784
Cambridge id 5120580
CID 2828871

Frequently Asked Questions

What is the IUPAC name of 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone bromide?
The IUPAC name of 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone bromide (CID 21203759) is 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone bromide.
What is the SMILES notation for 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone bromide?
The canonical SMILES for 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone bromide is [Br-].[H]/N=C1\CCCN1CC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone bromide?
The InChIKey is JKDKSXYHFHNFMB-IERUDJENSA-M. 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/p-1/b14-13+;.
What are the key properties of 2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone bromide?
2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone bromide has a molecular weight of 296.19 g/mol, XLogP of -0.75, 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 bromide is sourced from PubChem (CID 21203759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).