3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxetan-3-ol

C14H18BrNO3 — CID 166982939

IUPAC3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxetan-3-ol
SMILESCC1COCCN1c1cc(Br)cc(C2(O)COC2)c1
InChIInChI=1S/C14H18BrNO3/c1-10-7-18-3-2-16(10)13-5-11(4-12(15)6-13)14(17)8-19-9-14/h4-6,10,17H,2-3,7-9H2,1H3
InChIKeyYTXGXUJHZGWMHG-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.89
Rot. Bonds2

About 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxetan-3-ol

3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxetan-3-ol (PubChem CID 166982939) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxetan-3-ol
PubChem CID166982939
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxetan-3-ol
SMILESCC1COCCN1c1cc(Br)cc(C2(O)COC2)c1
InChIInChI=1S/C14H18BrNO3/c1-10-7-18-3-2-16(10)13-5-11(4-12(15)6-13)14(17)8-19-9-14/h4-6,10,17H,2-3,7-9H2,1H3
InChIKeyYTXGXUJHZGWMHG-UHFFFAOYSA-N
XLogP1.89
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxetan-3-ol?
The IUPAC name of 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxetan-3-ol (CID 166982939) is 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxetan-3-ol.
What is the SMILES notation for 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxetan-3-ol?
The canonical SMILES for 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxetan-3-ol is CC1COCCN1c1cc(Br)cc(C2(O)COC2)c1.
What is the InChIKey of 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxetan-3-ol?
The InChIKey is YTXGXUJHZGWMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-10-7-18-3-2-16(10)13-5-11(4-12(15)6-13)14(17)8-19-9-14/h4-6,10,17H,2-3,7-9H2,1H3.
What are the key properties of 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxetan-3-ol?
3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxetan-3-ol has a molecular weight of 328.21 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxetan-3-ol is sourced from PubChem (CID 166982939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).