(4-bromo-2-methylphenyl)-[(3R,5S)-3,5-dimethylmorpholin-4-yl]methanone

C14H18BrNO2 — CID 124505949

IUPAC(4-bromo-2-methylphenyl)-[(3R,5S)-3,5-dimethylmorpholin-4-yl]methanone
SMILESCc1cc(Br)ccc1C(=O)N1[C@H](C)COC[C@@H]1C
InChIInChI=1S/C14H18BrNO2/c1-9-6-12(15)4-5-13(9)14(17)16-10(2)7-18-8-11(16)3/h4-6,10-11H,7-8H2,1-3H3/t10-,11+
InChIKeyWINFNJONQPREFT-PHIMTYICSA-N
MW312.21 g/mol
LogP3.01
Rot. Bonds1

About (4-bromo-2-methylphenyl)-[(3R,5S)-3,5-dimethylmorpholin-4-yl]methanone

(4-bromo-2-methylphenyl)-[(3R,5S)-3,5-dimethylmorpholin-4-yl]methanone (PubChem CID 124505949) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl)-[(3R,5S)-3,5-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl)-[(3R,5S)-3,5-dimethylmorpholin-4-yl]methanone
PubChem CID124505949
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(4-bromo-2-methylphenyl)-[(3R,5S)-3,5-dimethylmorpholin-4-yl]methanone
SMILESCc1cc(Br)ccc1C(=O)N1[C@H](C)COC[C@@H]1C
InChIInChI=1S/C14H18BrNO2/c1-9-6-12(15)4-5-13(9)14(17)16-10(2)7-18-8-11(16)3/h4-6,10-11H,7-8H2,1-3H3/t10-,11+
InChIKeyWINFNJONQPREFT-PHIMTYICSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl)-[(3R,5S)-3,5-dimethylmorpholin-4-yl]methanone?
The IUPAC name of (4-bromo-2-methylphenyl)-[(3R,5S)-3,5-dimethylmorpholin-4-yl]methanone (CID 124505949) is (4-bromo-2-methylphenyl)-[(3R,5S)-3,5-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for (4-bromo-2-methylphenyl)-[(3R,5S)-3,5-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for (4-bromo-2-methylphenyl)-[(3R,5S)-3,5-dimethylmorpholin-4-yl]methanone is Cc1cc(Br)ccc1C(=O)N1[C@H](C)COC[C@@H]1C.
What is the InChIKey of (4-bromo-2-methylphenyl)-[(3R,5S)-3,5-dimethylmorpholin-4-yl]methanone?
The InChIKey is WINFNJONQPREFT-PHIMTYICSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-6-12(15)4-5-13(9)14(17)16-10(2)7-18-8-11(16)3/h4-6,10-11H,7-8H2,1-3H3/t10-,11+.
What are the key properties of (4-bromo-2-methylphenyl)-[(3R,5S)-3,5-dimethylmorpholin-4-yl]methanone?
(4-bromo-2-methylphenyl)-[(3R,5S)-3,5-dimethylmorpholin-4-yl]methanone has a molecular weight of 312.21 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenyl)-[(3R,5S)-3,5-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 124505949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).