[1-[(4-bromonaphthalen-1-yl)methyl]-3-methylazetidin-3-yl] acetate

C17H18BrNO2 — CID 170736482

IUPAC[1-[(4-bromonaphthalen-1-yl)methyl]-3-methylazetidin-3-yl] acetate
SMILESCC(=O)OC1(C)CN(Cc2ccc(Br)c3ccccc23)C1
InChIInChI=1S/C17H18BrNO2/c1-12(20)21-17(2)10-19(11-17)9-13-7-8-16(18)15-6-4-3-5-14(13)15/h3-8H,9-11H2,1-2H3
InChIKeyZLXOUBFPGSVROJ-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.74
Rot. Bonds3

About [1-[(4-bromonaphthalen-1-yl)methyl]-3-methylazetidin-3-yl] acetate

[1-[(4-bromonaphthalen-1-yl)methyl]-3-methylazetidin-3-yl] acetate (PubChem CID 170736482) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is [1-[(4-bromonaphthalen-1-yl)methyl]-3-methylazetidin-3-yl] acetate.

Molecular Properties

Compound Name[1-[(4-bromonaphthalen-1-yl)methyl]-3-methylazetidin-3-yl] acetate
PubChem CID170736482
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name[1-[(4-bromonaphthalen-1-yl)methyl]-3-methylazetidin-3-yl] acetate
SMILESCC(=O)OC1(C)CN(Cc2ccc(Br)c3ccccc23)C1
InChIInChI=1S/C17H18BrNO2/c1-12(20)21-17(2)10-19(11-17)9-13-7-8-16(18)15-6-4-3-5-14(13)15/h3-8H,9-11H2,1-2H3
InChIKeyZLXOUBFPGSVROJ-UHFFFAOYSA-N
XLogP3.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromonaphthalen-1-yl)methyl]-3-methylazetidin-3-yl] acetate?
The IUPAC name of [1-[(4-bromonaphthalen-1-yl)methyl]-3-methylazetidin-3-yl] acetate (CID 170736482) is [1-[(4-bromonaphthalen-1-yl)methyl]-3-methylazetidin-3-yl] acetate.
What is the SMILES notation for [1-[(4-bromonaphthalen-1-yl)methyl]-3-methylazetidin-3-yl] acetate?
The canonical SMILES for [1-[(4-bromonaphthalen-1-yl)methyl]-3-methylazetidin-3-yl] acetate is CC(=O)OC1(C)CN(Cc2ccc(Br)c3ccccc23)C1.
What is the InChIKey of [1-[(4-bromonaphthalen-1-yl)methyl]-3-methylazetidin-3-yl] acetate?
The InChIKey is ZLXOUBFPGSVROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12(20)21-17(2)10-19(11-17)9-13-7-8-16(18)15-6-4-3-5-14(13)15/h3-8H,9-11H2,1-2H3.
What are the key properties of [1-[(4-bromonaphthalen-1-yl)methyl]-3-methylazetidin-3-yl] acetate?
[1-[(4-bromonaphthalen-1-yl)methyl]-3-methylazetidin-3-yl] acetate has a molecular weight of 348.24 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromonaphthalen-1-yl)methyl]-3-methylazetidin-3-yl] acetate is sourced from PubChem (CID 170736482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).