1-[1-(bromomethylsulfonyl)piperidin-4-yl]-N,N-dimethylmethanamine

C9H19BrN2O2S — CID 83085091

IUPAC1-[1-(bromomethylsulfonyl)piperidin-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1CCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C9H19BrN2O2S/c1-11(2)7-9-3-5-12(6-4-9)15(13,14)8-10/h9H,3-8H2,1-2H3
InChIKeyJRJJMFVDEVRHGX-UHFFFAOYSA-N
MW299.23 g/mol
LogP0.94
Rot. Bonds4

About 1-[1-(bromomethylsulfonyl)piperidin-4-yl]-N,N-dimethylmethanamine

1-[1-(bromomethylsulfonyl)piperidin-4-yl]-N,N-dimethylmethanamine (PubChem CID 83085091) has the molecular formula C9H19BrN2O2S and a molecular weight of 299.23 g/mol. Its IUPAC name is 1-[1-(bromomethylsulfonyl)piperidin-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[1-(bromomethylsulfonyl)piperidin-4-yl]-N,N-dimethylmethanamine
PubChem CID83085091
Molecular FormulaC9H19BrN2O2S
Molecular Weight299.23 g/mol
Exact Mass298.04
IUPAC Name1-[1-(bromomethylsulfonyl)piperidin-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1CCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C9H19BrN2O2S/c1-11(2)7-9-3-5-12(6-4-9)15(13,14)8-10/h9H,3-8H2,1-2H3
InChIKeyJRJJMFVDEVRHGX-UHFFFAOYSA-N
XLogP0.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 50.94
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 1-[1-(bromomethylsulfonyl)piperidin-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[1-(bromomethylsulfonyl)piperidin-4-yl]-N,N-dimethylmethanamine (CID 83085091) is 1-[1-(bromomethylsulfonyl)piperidin-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[1-(bromomethylsulfonyl)piperidin-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[1-(bromomethylsulfonyl)piperidin-4-yl]-N,N-dimethylmethanamine is CN(C)CC1CCN(S(=O)(=O)CBr)CC1.
What is the InChIKey of 1-[1-(bromomethylsulfonyl)piperidin-4-yl]-N,N-dimethylmethanamine?
The InChIKey is JRJJMFVDEVRHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrN2O2S/c1-11(2)7-9-3-5-12(6-4-9)15(13,14)8-10/h9H,3-8H2,1-2H3.
What are the key properties of 1-[1-(bromomethylsulfonyl)piperidin-4-yl]-N,N-dimethylmethanamine?
1-[1-(bromomethylsulfonyl)piperidin-4-yl]-N,N-dimethylmethanamine has a molecular weight of 299.23 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(bromomethylsulfonyl)piperidin-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 83085091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).