(2R,6S)-4-[5-bromo-2-(bromomethyl)phenyl]-2,6-dimethylmorpholine

C13H17Br2NO — CID 107085389

IUPAC(2R,6S)-4-[5-bromo-2-(bromomethyl)phenyl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2cc(Br)ccc2CBr)C[C@H](C)O1
InChIInChI=1S/C13H17Br2NO/c1-9-7-16(8-10(2)17-9)13-5-12(15)4-3-11(13)6-14/h3-5,9-10H,6-8H2,1-2H3/t9-,10+
InChIKeyIEFWAPJSCZBNTJ-AOOOYVTPSA-N
MW363.09 g/mol
LogP3.96
Rot. Bonds2

About (2R,6S)-4-[5-bromo-2-(bromomethyl)phenyl]-2,6-dimethylmorpholine

(2R,6S)-4-[5-bromo-2-(bromomethyl)phenyl]-2,6-dimethylmorpholine (PubChem CID 107085389) has the molecular formula C13H17Br2NO and a molecular weight of 363.09 g/mol. Its IUPAC name is (2R,6S)-4-[5-bromo-2-(bromomethyl)phenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[5-bromo-2-(bromomethyl)phenyl]-2,6-dimethylmorpholine
PubChem CID107085389
Molecular FormulaC13H17Br2NO
Molecular Weight363.09 g/mol
Exact Mass360.97
IUPAC Name(2R,6S)-4-[5-bromo-2-(bromomethyl)phenyl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2cc(Br)ccc2CBr)C[C@H](C)O1
InChIInChI=1S/C13H17Br2NO/c1-9-7-16(8-10(2)17-9)13-5-12(15)4-3-11(13)6-14/h3-5,9-10H,6-8H2,1-2H3/t9-,10+
InChIKeyIEFWAPJSCZBNTJ-AOOOYVTPSA-N
XLogP3.96
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine
CID 107078956
1-[5-bromo-2-(bromomethyl)phenyl]-4-ethylpiperidine
CID 107081123
1-[5-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-N-ethylethanamine
CID 104959026
N-[1-[5-bromo-2-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 82954401
4-[5-chloro-2-(chloromethyl)phenyl]-2,6-dimethylmorpholine
CID 114846280
4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 114904376
5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 104982766
N-[[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]ethanamine
CID 79188467
1-[4-bromo-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]propan-2-amine
CID 63817747
N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63070733
1-[5-bromo-2-(bromomethyl)phenyl]-2-ethyl-5-methylpyrrolidine
CID 107084963
N-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 66371144

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[5-bromo-2-(bromomethyl)phenyl]-2,6-dimethylmorpholine?
The IUPAC name of (2R,6S)-4-[5-bromo-2-(bromomethyl)phenyl]-2,6-dimethylmorpholine (CID 107085389) is (2R,6S)-4-[5-bromo-2-(bromomethyl)phenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2R,6S)-4-[5-bromo-2-(bromomethyl)phenyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2R,6S)-4-[5-bromo-2-(bromomethyl)phenyl]-2,6-dimethylmorpholine is C[C@@H]1CN(c2cc(Br)ccc2CBr)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-4-[5-bromo-2-(bromomethyl)phenyl]-2,6-dimethylmorpholine?
The InChIKey is IEFWAPJSCZBNTJ-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H17Br2NO/c1-9-7-16(8-10(2)17-9)13-5-12(15)4-3-11(13)6-14/h3-5,9-10H,6-8H2,1-2H3/t9-,10+.
What are the key properties of (2R,6S)-4-[5-bromo-2-(bromomethyl)phenyl]-2,6-dimethylmorpholine?
(2R,6S)-4-[5-bromo-2-(bromomethyl)phenyl]-2,6-dimethylmorpholine has a molecular weight of 363.09 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[5-bromo-2-(bromomethyl)phenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 107085389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).