2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one

C12H24BrN3O — CID 114328631

IUPAC2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCN(C)CCN1CCN(C(=O)C(C)(C)Br)CC1
InChIInChI=1S/C12H24BrN3O/c1-12(2,13)11(17)16-9-7-15(8-10-16)6-5-14(3)4/h5-10H2,1-4H3
InChIKeyQVVZUKXWSGNSDM-UHFFFAOYSA-N
MW306.25 g/mol
LogP0.87
Rot. Bonds4

About 2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one

2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 114328631) has the molecular formula C12H24BrN3O and a molecular weight of 306.25 g/mol. Its IUPAC name is 2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID114328631
Molecular FormulaC12H24BrN3O
Molecular Weight306.25 g/mol
Exact Mass305.11
IUPAC Name2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCN(C)CCN1CCN(C(=O)C(C)(C)Br)CC1
InChIInChI=1S/C12H24BrN3O/c1-12(2,13)11(17)16-9-7-15(8-10-16)6-5-14(3)4/h5-10H2,1-4H3
InChIKeyQVVZUKXWSGNSDM-UHFFFAOYSA-N
XLogP0.87
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one (CID 114328631) is 2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one is CN(C)CCN1CCN(C(=O)C(C)(C)Br)CC1.
What is the InChIKey of 2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is QVVZUKXWSGNSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrN3O/c1-12(2,13)11(17)16-9-7-15(8-10-16)6-5-14(3)4/h5-10H2,1-4H3.
What are the key properties of 2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one?
2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 306.25 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 114328631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).