[1-[(4-bromo-2,5-dimethylphenyl)methyl]-3-methylazetidin-3-yl] acetate

C15H20BrNO2 — CID 170736522

IUPAC[1-[(4-bromo-2,5-dimethylphenyl)methyl]-3-methylazetidin-3-yl] acetate
SMILESCC(=O)OC1(C)CN(Cc2cc(C)c(Br)cc2C)C1
InChIInChI=1S/C15H20BrNO2/c1-10-6-14(16)11(2)5-13(10)7-17-8-15(4,9-17)19-12(3)18/h5-6H,7-9H2,1-4H3
InChIKeyBKFBZLVZUJQROK-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.20
Rot. Bonds3

About [1-[(4-bromo-2,5-dimethylphenyl)methyl]-3-methylazetidin-3-yl] acetate

[1-[(4-bromo-2,5-dimethylphenyl)methyl]-3-methylazetidin-3-yl] acetate (PubChem CID 170736522) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is [1-[(4-bromo-2,5-dimethylphenyl)methyl]-3-methylazetidin-3-yl] acetate.

Molecular Properties

Compound Name[1-[(4-bromo-2,5-dimethylphenyl)methyl]-3-methylazetidin-3-yl] acetate
PubChem CID170736522
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name[1-[(4-bromo-2,5-dimethylphenyl)methyl]-3-methylazetidin-3-yl] acetate
SMILESCC(=O)OC1(C)CN(Cc2cc(C)c(Br)cc2C)C1
InChIInChI=1S/C15H20BrNO2/c1-10-6-14(16)11(2)5-13(10)7-17-8-15(4,9-17)19-12(3)18/h5-6H,7-9H2,1-4H3
InChIKeyBKFBZLVZUJQROK-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-2,5-dimethylphenyl)methyl]-3-methylazetidin-3-yl] acetate?
The IUPAC name of [1-[(4-bromo-2,5-dimethylphenyl)methyl]-3-methylazetidin-3-yl] acetate (CID 170736522) is [1-[(4-bromo-2,5-dimethylphenyl)methyl]-3-methylazetidin-3-yl] acetate.
What is the SMILES notation for [1-[(4-bromo-2,5-dimethylphenyl)methyl]-3-methylazetidin-3-yl] acetate?
The canonical SMILES for [1-[(4-bromo-2,5-dimethylphenyl)methyl]-3-methylazetidin-3-yl] acetate is CC(=O)OC1(C)CN(Cc2cc(C)c(Br)cc2C)C1.
What is the InChIKey of [1-[(4-bromo-2,5-dimethylphenyl)methyl]-3-methylazetidin-3-yl] acetate?
The InChIKey is BKFBZLVZUJQROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-10-6-14(16)11(2)5-13(10)7-17-8-15(4,9-17)19-12(3)18/h5-6H,7-9H2,1-4H3.
What are the key properties of [1-[(4-bromo-2,5-dimethylphenyl)methyl]-3-methylazetidin-3-yl] acetate?
[1-[(4-bromo-2,5-dimethylphenyl)methyl]-3-methylazetidin-3-yl] acetate has a molecular weight of 326.23 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-2,5-dimethylphenyl)methyl]-3-methylazetidin-3-yl] acetate is sourced from PubChem (CID 170736522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).