2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one

C10H19BrN2O — CID 107905567

IUPAC2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one
SMILESCC(Br)C(=O)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C10H19BrN2O/c1-7-5-13(10(14)8(2)11)6-9(7)12(3)4/h7-9H,5-6H2,1-4H3
InChIKeyKFYDXOVGUFHKGY-UHFFFAOYSA-N
MW263.18 g/mol
LogP1.18
Rot. Bonds2

About 2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one

2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 107905567) has the molecular formula C10H19BrN2O and a molecular weight of 263.18 g/mol. Its IUPAC name is 2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one
PubChem CID107905567
Molecular FormulaC10H19BrN2O
Molecular Weight263.18 g/mol
Exact Mass262.07
IUPAC Name2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one
SMILESCC(Br)C(=O)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C10H19BrN2O/c1-7-5-13(10(14)8(2)11)6-9(7)12(3)4/h7-9H,5-6H2,1-4H3
InChIKeyKFYDXOVGUFHKGY-UHFFFAOYSA-N
XLogP1.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one (CID 107905567) is 2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one is CC(Br)C(=O)N1CC(C)C(N(C)C)C1.
What is the InChIKey of 2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one?
The InChIKey is KFYDXOVGUFHKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN2O/c1-7-5-13(10(14)8(2)11)6-9(7)12(3)4/h7-9H,5-6H2,1-4H3.
What are the key properties of 2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one?
2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 263.18 g/mol, XLogP of 1.18, 2 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)-4-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 107905567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).