2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone

C15H21IN2O — CID 62889137

IUPAC2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
SMILESCN(C)CC1CCCN1CC(=O)c1ccc(I)cc1
InChIInChI=1S/C15H21IN2O/c1-17(2)10-14-4-3-9-18(14)11-15(19)12-5-7-13(16)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyRIQVBUITQXNVOF-UHFFFAOYSA-N
MW372.25 g/mol
LogP2.50
Rot. Bonds5

About 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone

2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone (PubChem CID 62889137) has the molecular formula C15H21IN2O and a molecular weight of 372.25 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
PubChem CID62889137
Molecular FormulaC15H21IN2O
Molecular Weight372.25 g/mol
Exact Mass372.07
IUPAC Name2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
SMILESCN(C)CC1CCCN1CC(=O)c1ccc(I)cc1
InChIInChI=1S/C15H21IN2O/c1-17(2)10-14-4-3-9-18(14)11-15(19)12-5-7-13(16)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyRIQVBUITQXNVOF-UHFFFAOYSA-N
XLogP2.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-propan-2-ylphenyl)ethanone
CID 62889837
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
CID 62467950
1-(4-iodophenyl)-2-(2-methylpiperidin-1-yl)ethanone
CID 43228407
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(5-methylthiophen-2-yl)ethanone
CID 62889309
1-(4-iodophenyl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone
CID 79319202
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)ethanone
CID 62036905
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-2-one
CID 62888278
2-[2-[(dimethylamino)methyl]piperidin-1-yl]acetamide
CID 14209997
4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile
CID 54885976
2-(3-ethylmorpholin-4-yl)-1-(4-iodophenyl)ethanone
CID 43797578
2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone
CID 116635378
1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112748138

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone?
The IUPAC name of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone (CID 62889137) is 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone is CN(C)CC1CCCN1CC(=O)c1ccc(I)cc1.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone?
The InChIKey is RIQVBUITQXNVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN2O/c1-17(2)10-14-4-3-9-18(14)11-15(19)12-5-7-13(16)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone?
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone has a molecular weight of 372.25 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone is sourced from PubChem (CID 62889137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).