3-[(1S)-1-(4-bromophenyl)ethyl]-6-(methoxymethyl)-6-phenyl-2H-1,3-oxazine

C20H22BrNO2 — CID 151066612

IUPAC3-[(1S)-1-(4-bromophenyl)ethyl]-6-(methoxymethyl)-6-phenyl-2H-1,3-oxazine
SMILESCOCC1(c2ccccc2)C=CN([C@@H](C)c2ccc(Br)cc2)CO1
InChIInChI=1S/C20H22BrNO2/c1-16(17-8-10-19(21)11-9-17)22-13-12-20(14-23-2,24-15-22)18-6-4-3-5-7-18/h3-13,16H,14-15H2,1-2H3/t16-,20?/m0/s1
InChIKeyMHGMMPMIVKKEOQ-DJZRFWRSSA-N
MW388.31 g/mol
LogP4.86
Rot. Bonds5

About 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(methoxymethyl)-6-phenyl-2H-1,3-oxazine

3-[(1S)-1-(4-bromophenyl)ethyl]-6-(methoxymethyl)-6-phenyl-2H-1,3-oxazine (PubChem CID 151066612) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(methoxymethyl)-6-phenyl-2H-1,3-oxazine.

Molecular Properties

Compound Name3-[(1S)-1-(4-bromophenyl)ethyl]-6-(methoxymethyl)-6-phenyl-2H-1,3-oxazine
PubChem CID151066612
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name3-[(1S)-1-(4-bromophenyl)ethyl]-6-(methoxymethyl)-6-phenyl-2H-1,3-oxazine
SMILESCOCC1(c2ccccc2)C=CN([C@@H](C)c2ccc(Br)cc2)CO1
InChIInChI=1S/C20H22BrNO2/c1-16(17-8-10-19(21)11-9-17)22-13-12-20(14-23-2,24-15-22)18-6-4-3-5-7-18/h3-13,16H,14-15H2,1-2H3/t16-,20?/m0/s1
InChIKeyMHGMMPMIVKKEOQ-DJZRFWRSSA-N
XLogP4.86
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-propan-2-yl-2H-1,3-oxazin-6-yl]propan-1-ol
CID 141279723
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane
CID 140575471
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 59532373
1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one
CID 67104614
3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal
CID 90711473
3-[1-(4-bromophenyl)ethyl]-4-phenyl-1H-imidazole-2-thione
CID 63548682
1,3-bis[(1S)-1-phenylethyl]-2H-imidazole;hydrochloride
CID 173292599
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide
CID 70933267
2-[(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-phenyl-1,3-oxazinan-6-yl]ethanol
CID 91375043
1-[1-[4-(4-bromophenyl)phenyl]ethyl]-4-(2-methoxyethyl)piperazine
CID 22760363
1-[1-(4-bromophenyl)ethyl]pyrrolidine
CID 12738008
1-bromo-4-(3-bromo-2-methyl-3-phenylpropyl)benzene
CID 113460202

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(methoxymethyl)-6-phenyl-2H-1,3-oxazine?
The IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(methoxymethyl)-6-phenyl-2H-1,3-oxazine (CID 151066612) is 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(methoxymethyl)-6-phenyl-2H-1,3-oxazine.
What is the SMILES notation for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(methoxymethyl)-6-phenyl-2H-1,3-oxazine?
The canonical SMILES for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(methoxymethyl)-6-phenyl-2H-1,3-oxazine is COCC1(c2ccccc2)C=CN([C@@H](C)c2ccc(Br)cc2)CO1.
What is the InChIKey of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(methoxymethyl)-6-phenyl-2H-1,3-oxazine?
The InChIKey is MHGMMPMIVKKEOQ-DJZRFWRSSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-16(17-8-10-19(21)11-9-17)22-13-12-20(14-23-2,24-15-22)18-6-4-3-5-7-18/h3-13,16H,14-15H2,1-2H3/t16-,20?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(methoxymethyl)-6-phenyl-2H-1,3-oxazine?
3-[(1S)-1-(4-bromophenyl)ethyl]-6-(methoxymethyl)-6-phenyl-2H-1,3-oxazine has a molecular weight of 388.31 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(methoxymethyl)-6-phenyl-2H-1,3-oxazine is sourced from PubChem (CID 151066612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).