(4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

C14H18BrNO2 — CID 66817211

IUPAC(4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCc1cc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)ccc1Br
InChIInChI=1S/C14H18BrNO2/c1-9-6-12(4-5-13(9)15)14(17)16-7-10(2)18-11(3)8-16/h4-6,10-11H,7-8H2,1-3H3/t10-,11+
InChIKeyHQZCMCCHWKUBTJ-PHIMTYICSA-N
MW312.21 g/mol
LogP3.01
Rot. Bonds1

About (4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

(4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 66817211) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID66817211
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCc1cc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)ccc1Br
InChIInChI=1S/C14H18BrNO2/c1-9-6-12(4-5-13(9)15)14(17)16-7-10(2)18-11(3)8-16/h4-6,10-11H,7-8H2,1-3H3/t10-,11+
InChIKeyHQZCMCCHWKUBTJ-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

Analyze (4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone with MolForge

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Related Compounds

(4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 103932972
(3-bromo-4-chlorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 113354405
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
(4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 43215243
(3-chloro-4-methylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 143211757
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
(2-bromo-5-methylphenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 103932969
(2R,6R)-N-(4-bromo-3-methylphenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 51944457
(4-bromo-3-methylphenyl)-morpholin-4-ylmethanone
CID 18960596
(3,4-dichlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 3339174
(3,4-dichlorophenyl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7724523
(3,4-dichlorophenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 7722716

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of (4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (CID 66817211) is (4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for (4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for (4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is Cc1cc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)ccc1Br.
What is the InChIKey of (4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is HQZCMCCHWKUBTJ-PHIMTYICSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-6-12(4-5-13(9)15)14(17)16-7-10(2)18-11(3)8-16/h4-6,10-11H,7-8H2,1-3H3/t10-,11+.
What are the key properties of (4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
(4-bromo-3-methylphenyl)-[(2R,6S)-2,6-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-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 66817211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).