3-[(2S,3S)-2-(4-bromophenyl)-3-methylmorpholin-4-yl]-N-methylpropanamide

C15H21BrN2O2 — CID 124588757

IUPAC3-[(2S,3S)-2-(4-bromophenyl)-3-methylmorpholin-4-yl]-N-methylpropanamide
SMILESCNC(=O)CCN1CCO[C@@H](c2ccc(Br)cc2)[C@@H]1C
InChIInChI=1S/C15H21BrN2O2/c1-11-15(12-3-5-13(16)6-4-12)20-10-9-18(11)8-7-14(19)17-2/h3-6,11,15H,7-10H2,1-2H3,(H,17,19)/t11-,15+/m0/s1
InChIKeyOENKMHYEYGOPFD-XHDPSFHLSA-N
MW341.25 g/mol
LogP2.35
Rot. Bonds4

About 3-[(2S,3S)-2-(4-bromophenyl)-3-methylmorpholin-4-yl]-N-methylpropanamide

3-[(2S,3S)-2-(4-bromophenyl)-3-methylmorpholin-4-yl]-N-methylpropanamide (PubChem CID 124588757) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-[(2S,3S)-2-(4-bromophenyl)-3-methylmorpholin-4-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(2S,3S)-2-(4-bromophenyl)-3-methylmorpholin-4-yl]-N-methylpropanamide
PubChem CID124588757
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name3-[(2S,3S)-2-(4-bromophenyl)-3-methylmorpholin-4-yl]-N-methylpropanamide
SMILESCNC(=O)CCN1CCO[C@@H](c2ccc(Br)cc2)[C@@H]1C
InChIInChI=1S/C15H21BrN2O2/c1-11-15(12-3-5-13(16)6-4-12)20-10-9-18(11)8-7-14(19)17-2/h3-6,11,15H,7-10H2,1-2H3,(H,17,19)/t11-,15+/m0/s1
InChIKeyOENKMHYEYGOPFD-XHDPSFHLSA-N
XLogP2.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-2-(4-bromophenyl)-3-methylmorpholin-4-yl]-N-methylpropanamide?
The IUPAC name of 3-[(2S,3S)-2-(4-bromophenyl)-3-methylmorpholin-4-yl]-N-methylpropanamide (CID 124588757) is 3-[(2S,3S)-2-(4-bromophenyl)-3-methylmorpholin-4-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[(2S,3S)-2-(4-bromophenyl)-3-methylmorpholin-4-yl]-N-methylpropanamide?
The canonical SMILES for 3-[(2S,3S)-2-(4-bromophenyl)-3-methylmorpholin-4-yl]-N-methylpropanamide is CNC(=O)CCN1CCO[C@@H](c2ccc(Br)cc2)[C@@H]1C.
What is the InChIKey of 3-[(2S,3S)-2-(4-bromophenyl)-3-methylmorpholin-4-yl]-N-methylpropanamide?
The InChIKey is OENKMHYEYGOPFD-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-11-15(12-3-5-13(16)6-4-12)20-10-9-18(11)8-7-14(19)17-2/h3-6,11,15H,7-10H2,1-2H3,(H,17,19)/t11-,15+/m0/s1.
What are the key properties of 3-[(2S,3S)-2-(4-bromophenyl)-3-methylmorpholin-4-yl]-N-methylpropanamide?
3-[(2S,3S)-2-(4-bromophenyl)-3-methylmorpholin-4-yl]-N-methylpropanamide has a molecular weight of 341.25 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-2-(4-bromophenyl)-3-methylmorpholin-4-yl]-N-methylpropanamide is sourced from PubChem (CID 124588757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).