3-[(3-bromo-4-methoxyphenyl)methyl]azetidine

C11H14BrNO — CID 79452527

IUPAC3-[(3-bromo-4-methoxyphenyl)methyl]azetidine
SMILESCOc1ccc(CC2CNC2)cc1Br
InChIInChI=1S/C11H14BrNO/c1-14-11-3-2-8(5-10(11)12)4-9-6-13-7-9/h2-3,5,9,13H,4,6-7H2,1H3
InChIKeyMCQFYIRIYMXLIT-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.22
Rot. Bonds3

About 3-[(3-bromo-4-methoxyphenyl)methyl]azetidine

3-[(3-bromo-4-methoxyphenyl)methyl]azetidine (PubChem CID 79452527) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methyl]azetidine.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methyl]azetidine
PubChem CID79452527
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methyl]azetidine
SMILESCOc1ccc(CC2CNC2)cc1Br
InChIInChI=1S/C11H14BrNO/c1-14-11-3-2-8(5-10(11)12)4-9-6-13-7-9/h2-3,5,9,13H,4,6-7H2,1H3
InChIKeyMCQFYIRIYMXLIT-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine
CID 81197574
2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene
CID 64507816
4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one
CID 83262616
2-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 84708784
1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane
CID 64507177
1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane
CID 64507965
(3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660898
3-[(4-methoxyphenyl)methyl]azetidine
CID 16780470
1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one
CID 116564329
N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine
CID 115211362
3-[(3,4-dimethoxyphenyl)methyl]piperidine;hydrochloride
CID 17039525
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl]azetidine?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl]azetidine (CID 79452527) is 3-[(3-bromo-4-methoxyphenyl)methyl]azetidine.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methyl]azetidine?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methyl]azetidine is COc1ccc(CC2CNC2)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methyl]azetidine?
The InChIKey is MCQFYIRIYMXLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-14-11-3-2-8(5-10(11)12)4-9-6-13-7-9/h2-3,5,9,13H,4,6-7H2,1H3.
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methyl]azetidine?
3-[(3-bromo-4-methoxyphenyl)methyl]azetidine has a molecular weight of 256.14 g/mol, XLogP of 2.22, 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-methoxyphenyl)methyl]azetidine is sourced from PubChem (CID 79452527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).