3-[(3-bromo-4-methylphenyl)methoxy]azetidine

C11H14BrNO — CID 131054196

IUPAC3-[(3-bromo-4-methylphenyl)methoxy]azetidine
SMILESCc1ccc(COC2CNC2)cc1Br
InChIInChI=1S/C11H14BrNO/c1-8-2-3-9(4-11(8)12)7-14-10-5-13-6-10/h2-4,10,13H,5-7H2,1H3
InChIKeyXFYDYZSKRCVGDU-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.25
Rot. Bonds3

About 3-[(3-bromo-4-methylphenyl)methoxy]azetidine

3-[(3-bromo-4-methylphenyl)methoxy]azetidine (PubChem CID 131054196) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 3-[(3-bromo-4-methylphenyl)methoxy]azetidine.

Molecular Properties

Compound Name3-[(3-bromo-4-methylphenyl)methoxy]azetidine
PubChem CID131054196
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name3-[(3-bromo-4-methylphenyl)methoxy]azetidine
SMILESCc1ccc(COC2CNC2)cc1Br
InChIInChI=1S/C11H14BrNO/c1-8-2-3-9(4-11(8)12)7-14-10-5-13-6-10/h2-4,10,13H,5-7H2,1H3
InChIKeyXFYDYZSKRCVGDU-UHFFFAOYSA-N
XLogP2.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methylphenyl)methoxy]azetidine?
The IUPAC name of 3-[(3-bromo-4-methylphenyl)methoxy]azetidine (CID 131054196) is 3-[(3-bromo-4-methylphenyl)methoxy]azetidine.
What is the SMILES notation for 3-[(3-bromo-4-methylphenyl)methoxy]azetidine?
The canonical SMILES for 3-[(3-bromo-4-methylphenyl)methoxy]azetidine is Cc1ccc(COC2CNC2)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methylphenyl)methoxy]azetidine?
The InChIKey is XFYDYZSKRCVGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-8-2-3-9(4-11(8)12)7-14-10-5-13-6-10/h2-4,10,13H,5-7H2,1H3.
What are the key properties of 3-[(3-bromo-4-methylphenyl)methoxy]azetidine?
3-[(3-bromo-4-methylphenyl)methoxy]azetidine has a molecular weight of 256.14 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methylphenyl)methoxy]azetidine is sourced from PubChem (CID 131054196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).