5-bromo-1-(2,4-dimethylpyrrolidin-1-yl)pentan-1-one

C11H20BrNO — CID 107910664

IUPAC5-bromo-1-(2,4-dimethylpyrrolidin-1-yl)pentan-1-one
SMILESCC1CC(C)N(C(=O)CCCCBr)C1
InChIInChI=1S/C11H20BrNO/c1-9-7-10(2)13(8-9)11(14)5-3-4-6-12/h9-10H,3-8H2,1-2H3
InChIKeyDBEJXTLAOAVBIG-UHFFFAOYSA-N
MW262.19 g/mol
LogP2.81
Rot. Bonds4

About 5-bromo-1-(2,4-dimethylpyrrolidin-1-yl)pentan-1-one

5-bromo-1-(2,4-dimethylpyrrolidin-1-yl)pentan-1-one (PubChem CID 107910664) has the molecular formula C11H20BrNO and a molecular weight of 262.19 g/mol. Its IUPAC name is 5-bromo-1-(2,4-dimethylpyrrolidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-(2,4-dimethylpyrrolidin-1-yl)pentan-1-one
PubChem CID107910664
Molecular FormulaC11H20BrNO
Molecular Weight262.19 g/mol
Exact Mass261.07
IUPAC Name5-bromo-1-(2,4-dimethylpyrrolidin-1-yl)pentan-1-one
SMILESCC1CC(C)N(C(=O)CCCCBr)C1
InChIInChI=1S/C11H20BrNO/c1-9-7-10(2)13(8-9)11(14)5-3-4-6-12/h9-10H,3-8H2,1-2H3
InChIKeyDBEJXTLAOAVBIG-UHFFFAOYSA-N
XLogP2.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one
CID 107907086
CID 23519376
CID 23519376
1-(2,4-dimethylpyrrolidin-1-yl)-3-(propan-2-ylamino)propan-1-one
CID 115734691
1-(2,4-dimethylpyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115968533
1-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromopentan-1-one
CID 107909874
1-(2,4-dimethylpiperidin-1-yl)-5-hydroxypentan-1-one
CID 79199279
5-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pentan-1-one
CID 107910725
(2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride
CID 53471285
4-hydroxy-1-(2,3,5-trimethylpiperidin-1-yl)butan-1-one
CID 114597476
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pentane-1,5-dione
CID 896367
1-(2,4-dimethylpyrrolidin-1-yl)-2-piperidin-4-ylethanone
CID 115740592
1-(9-bromononyl)-3,5-dimethylpiperidine
CID 105343565

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2,4-dimethylpyrrolidin-1-yl)pentan-1-one?
The IUPAC name of 5-bromo-1-(2,4-dimethylpyrrolidin-1-yl)pentan-1-one (CID 107910664) is 5-bromo-1-(2,4-dimethylpyrrolidin-1-yl)pentan-1-one.
What is the SMILES notation for 5-bromo-1-(2,4-dimethylpyrrolidin-1-yl)pentan-1-one?
The canonical SMILES for 5-bromo-1-(2,4-dimethylpyrrolidin-1-yl)pentan-1-one is CC1CC(C)N(C(=O)CCCCBr)C1.
What is the InChIKey of 5-bromo-1-(2,4-dimethylpyrrolidin-1-yl)pentan-1-one?
The InChIKey is DBEJXTLAOAVBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO/c1-9-7-10(2)13(8-9)11(14)5-3-4-6-12/h9-10H,3-8H2,1-2H3.
What are the key properties of 5-bromo-1-(2,4-dimethylpyrrolidin-1-yl)pentan-1-one?
5-bromo-1-(2,4-dimethylpyrrolidin-1-yl)pentan-1-one has a molecular weight of 262.19 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2,4-dimethylpyrrolidin-1-yl)pentan-1-one is sourced from PubChem (CID 107910664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).