1-(2-bromophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one

C15H20BrNO3 — CID 81212923

IUPAC1-(2-bromophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one
SMILESCC1COC(CO)CN1CCC(=O)c1ccccc1Br
InChIInChI=1S/C15H20BrNO3/c1-11-10-20-12(9-18)8-17(11)7-6-15(19)13-4-2-3-5-14(13)16/h2-5,11-12,18H,6-10H2,1H3
InChIKeyMZEHVELYMJQDGD-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.10
Rot. Bonds5

About 1-(2-bromophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one

1-(2-bromophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one (PubChem CID 81212923) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one
PubChem CID81212923
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name1-(2-bromophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one
SMILESCC1COC(CO)CN1CCC(=O)c1ccccc1Br
InChIInChI=1S/C15H20BrNO3/c1-11-10-20-12(9-18)8-17(11)7-6-15(19)13-4-2-3-5-14(13)16/h2-5,11-12,18H,6-10H2,1H3
InChIKeyMZEHVELYMJQDGD-UHFFFAOYSA-N
XLogP2.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one?
The IUPAC name of 1-(2-bromophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one (CID 81212923) is 1-(2-bromophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for 1-(2-bromophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one?
The canonical SMILES for 1-(2-bromophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one is CC1COC(CO)CN1CCC(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one?
The InChIKey is MZEHVELYMJQDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-11-10-20-12(9-18)8-17(11)7-6-15(19)13-4-2-3-5-14(13)16/h2-5,11-12,18H,6-10H2,1H3.
What are the key properties of 1-(2-bromophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one?
1-(2-bromophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one has a molecular weight of 342.23 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 81212923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).