2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one

C11H21BrN2O — CID 63165078

IUPAC2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCC(N(C)C)C1
InChIInChI=1S/C11H21BrN2O/c1-8(2)10(12)11(15)14-6-5-9(7-14)13(3)4/h8-10H,5-7H2,1-4H3
InChIKeyPLQYFUDODKIAOI-UHFFFAOYSA-N
MW277.21 g/mol
LogP1.57
Rot. Bonds3

About 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one

2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 63165078) has the molecular formula C11H21BrN2O and a molecular weight of 277.21 g/mol. Its IUPAC name is 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID63165078
Molecular FormulaC11H21BrN2O
Molecular Weight277.21 g/mol
Exact Mass276.08
IUPAC Name2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCC(N(C)C)C1
InChIInChI=1S/C11H21BrN2O/c1-8(2)10(12)11(15)14-6-5-9(7-14)13(3)4/h8-10H,5-7H2,1-4H3
InChIKeyPLQYFUDODKIAOI-UHFFFAOYSA-N
XLogP1.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one
CID 107029351
2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 103531419
2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 63164816
(2S)-2-amino-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 118427491
(2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119032049
3-(dimethylamino)pyrrolidine-1-carbonyl chloride
CID 79886816
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 55246948
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 114328660
2-bromo-3-methyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one
CID 66369961
(2R)-2-amino-1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-1-one
CID 79011713
2-bromo-1-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 54875819
1-(2-bromo-3-methylbutanoyl)-N-methylpiperidine-4-carboxamide
CID 43578941

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one (CID 63165078) is 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)C(Br)C(=O)N1CCC(N(C)C)C1.
What is the InChIKey of 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is PLQYFUDODKIAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN2O/c1-8(2)10(12)11(15)14-6-5-9(7-14)13(3)4/h8-10H,5-7H2,1-4H3.
What are the key properties of 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one?
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 277.21 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 63165078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).