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

C16H22BrNO3 — CID 166983174

IUPAC3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxan-3-ol
SMILESCC1COCCN1c1cc(Br)cc(C2(O)CCCOC2)c1
InChIInChI=1S/C16H22BrNO3/c1-12-10-20-6-4-18(12)15-8-13(7-14(17)9-15)16(19)3-2-5-21-11-16/h7-9,12,19H,2-6,10-11H2,1H3
InChIKeySZQWIRBPVVOQIX-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.67
Rot. Bonds2

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

3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxan-3-ol (PubChem CID 166983174) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxan-3-ol.

Molecular Properties

Compound Name3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxan-3-ol
PubChem CID166983174
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxan-3-ol
SMILESCC1COCCN1c1cc(Br)cc(C2(O)CCCOC2)c1
InChIInChI=1S/C16H22BrNO3/c1-12-10-20-6-4-18(12)15-8-13(7-14(17)9-15)16(19)3-2-5-21-11-16/h7-9,12,19H,2-6,10-11H2,1H3
InChIKeySZQWIRBPVVOQIX-UHFFFAOYSA-N
XLogP2.67
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxan-3-ol?
The IUPAC name of 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxan-3-ol (CID 166983174) is 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxan-3-ol.
What is the SMILES notation for 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxan-3-ol?
The canonical SMILES for 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxan-3-ol is CC1COCCN1c1cc(Br)cc(C2(O)CCCOC2)c1.
What is the InChIKey of 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxan-3-ol?
The InChIKey is SZQWIRBPVVOQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-12-10-20-6-4-18(12)15-8-13(7-14(17)9-15)16(19)3-2-5-21-11-16/h7-9,12,19H,2-6,10-11H2,1H3.
What are the key properties of 3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxan-3-ol?
3-[3-bromo-5-(3-methylmorpholin-4-yl)phenyl]oxan-3-ol has a molecular weight of 356.26 g/mol, XLogP of 2.67, 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]oxan-3-ol is sourced from PubChem (CID 166983174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).