1-[[5-bromo-3-(chloromethyl)-2-pyridinyl]oxy]-N,N,2-trimethylpropan-2-amine

C12H18BrClN2O — CID 79679858

IUPAC1-[[5-bromo-3-(chloromethyl)-2-pyridinyl]oxy]-N,N,2-trimethylpropan-2-amine
SMILESCN(C)C(C)(C)COc1ncc(Br)cc1CCl
InChIInChI=1S/C12H18BrClN2O/c1-12(2,16(3)4)8-17-11-9(6-14)5-10(13)7-15-11/h5,7H,6,8H2,1-4H3
InChIKeyCJTGWXIYLGLRBF-UHFFFAOYSA-N
MW321.65 g/mol
LogP3.30
Rot. Bonds5

About 1-[[5-bromo-3-(chloromethyl)-2-pyridinyl]oxy]-N,N,2-trimethylpropan-2-amine

1-[[5-bromo-3-(chloromethyl)-2-pyridinyl]oxy]-N,N,2-trimethylpropan-2-amine (PubChem CID 79679858) has the molecular formula C12H18BrClN2O and a molecular weight of 321.65 g/mol. Its IUPAC name is 1-[[5-bromo-3-(chloromethyl)-2-pyridinyl]oxy]-N,N,2-trimethylpropan-2-amine.

Molecular Properties

Compound Name1-[[5-bromo-3-(chloromethyl)-2-pyridinyl]oxy]-N,N,2-trimethylpropan-2-amine
PubChem CID79679858
Molecular FormulaC12H18BrClN2O
Molecular Weight321.65 g/mol
Exact Mass320.03
IUPAC Name1-[[5-bromo-3-(chloromethyl)-2-pyridinyl]oxy]-N,N,2-trimethylpropan-2-amine
SMILESCN(C)C(C)(C)COc1ncc(Br)cc1CCl
InChIInChI=1S/C12H18BrClN2O/c1-12(2,16(3)4)8-17-11-9(6-14)5-10(13)7-15-11/h5,7H,6,8H2,1-4H3
InChIKeyCJTGWXIYLGLRBF-UHFFFAOYSA-N
XLogP3.30
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.65
LogP ≤ 53.30
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-[[5-bromo-3-(chloromethyl)-2-pyridinyl]oxy]-N,N,2-trimethylpropan-2-amine?
The IUPAC name of 1-[[5-bromo-3-(chloromethyl)-2-pyridinyl]oxy]-N,N,2-trimethylpropan-2-amine (CID 79679858) is 1-[[5-bromo-3-(chloromethyl)-2-pyridinyl]oxy]-N,N,2-trimethylpropan-2-amine.
What is the SMILES notation for 1-[[5-bromo-3-(chloromethyl)-2-pyridinyl]oxy]-N,N,2-trimethylpropan-2-amine?
The canonical SMILES for 1-[[5-bromo-3-(chloromethyl)-2-pyridinyl]oxy]-N,N,2-trimethylpropan-2-amine is CN(C)C(C)(C)COc1ncc(Br)cc1CCl.
What is the InChIKey of 1-[[5-bromo-3-(chloromethyl)-2-pyridinyl]oxy]-N,N,2-trimethylpropan-2-amine?
The InChIKey is CJTGWXIYLGLRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClN2O/c1-12(2,16(3)4)8-17-11-9(6-14)5-10(13)7-15-11/h5,7H,6,8H2,1-4H3.
What are the key properties of 1-[[5-bromo-3-(chloromethyl)-2-pyridinyl]oxy]-N,N,2-trimethylpropan-2-amine?
1-[[5-bromo-3-(chloromethyl)-2-pyridinyl]oxy]-N,N,2-trimethylpropan-2-amine has a molecular weight of 321.65 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-3-(chloromethyl)-2-pyridinyl]oxy]-N,N,2-trimethylpropan-2-amine is sourced from PubChem (CID 79679858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).