3-bromo-1-(2-morpholin-4-ylphenyl)propane-1,2-diol

C13H18BrNO3 — CID 171861252

IUPAC3-bromo-1-(2-morpholin-4-ylphenyl)propane-1,2-diol
SMILESOC(CBr)C(O)c1ccccc1N1CCOCC1
InChIInChI=1S/C13H18BrNO3/c14-9-12(16)13(17)10-3-1-2-4-11(10)15-5-7-18-8-6-15/h1-4,12-13,16-17H,5-9H2
InChIKeyHPCWJDNXGKTTSG-UHFFFAOYSA-N
MW316.19 g/mol
LogP1.31
Rot. Bonds4

About 3-bromo-1-(2-morpholin-4-ylphenyl)propane-1,2-diol

3-bromo-1-(2-morpholin-4-ylphenyl)propane-1,2-diol (PubChem CID 171861252) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 3-bromo-1-(2-morpholin-4-ylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(2-morpholin-4-ylphenyl)propane-1,2-diol
PubChem CID171861252
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name3-bromo-1-(2-morpholin-4-ylphenyl)propane-1,2-diol
SMILESOC(CBr)C(O)c1ccccc1N1CCOCC1
InChIInChI=1S/C13H18BrNO3/c14-9-12(16)13(17)10-3-1-2-4-11(10)15-5-7-18-8-6-15/h1-4,12-13,16-17H,5-9H2
InChIKeyHPCWJDNXGKTTSG-UHFFFAOYSA-N
XLogP1.31
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-morpholin-4-ylphenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(2-morpholin-4-ylphenyl)propane-1,2-diol (CID 171861252) is 3-bromo-1-(2-morpholin-4-ylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(2-morpholin-4-ylphenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(2-morpholin-4-ylphenyl)propane-1,2-diol is OC(CBr)C(O)c1ccccc1N1CCOCC1.
What is the InChIKey of 3-bromo-1-(2-morpholin-4-ylphenyl)propane-1,2-diol?
The InChIKey is HPCWJDNXGKTTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c14-9-12(16)13(17)10-3-1-2-4-11(10)15-5-7-18-8-6-15/h1-4,12-13,16-17H,5-9H2.
What are the key properties of 3-bromo-1-(2-morpholin-4-ylphenyl)propane-1,2-diol?
3-bromo-1-(2-morpholin-4-ylphenyl)propane-1,2-diol has a molecular weight of 316.19 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-morpholin-4-ylphenyl)propane-1,2-diol is sourced from PubChem (CID 171861252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).