3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-propan-2-yl-2H-1,3-oxazin-6-yl]propan-1-ol

C18H26BrNO2 — CID 141279723

IUPAC3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-propan-2-yl-2H-1,3-oxazin-6-yl]propan-1-ol
SMILESCC(C)C1(CCCO)C=CN([C@@H](C)c2ccc(Br)cc2)CO1
InChIInChI=1S/C18H26BrNO2/c1-14(2)18(9-4-12-21)10-11-20(13-22-18)15(3)16-5-7-17(19)8-6-16/h5-8,10-11,14-15,21H,4,9,12-13H2,1-3H3/t15-,18?/m0/s1
InChIKeyXVZIIVRSOWSHKC-BUSXIPJBSA-N
MW368.32 g/mol
LogP4.48
Rot. Bonds6

About 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-propan-2-yl-2H-1,3-oxazin-6-yl]propan-1-ol

3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-propan-2-yl-2H-1,3-oxazin-6-yl]propan-1-ol (PubChem CID 141279723) has the molecular formula C18H26BrNO2 and a molecular weight of 368.32 g/mol. Its IUPAC name is 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-propan-2-yl-2H-1,3-oxazin-6-yl]propan-1-ol.

Molecular Properties

Compound Name3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-propan-2-yl-2H-1,3-oxazin-6-yl]propan-1-ol
PubChem CID141279723
Molecular FormulaC18H26BrNO2
Molecular Weight368.32 g/mol
Exact Mass367.11
IUPAC Name3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-propan-2-yl-2H-1,3-oxazin-6-yl]propan-1-ol
SMILESCC(C)C1(CCCO)C=CN([C@@H](C)c2ccc(Br)cc2)CO1
InChIInChI=1S/C18H26BrNO2/c1-14(2)18(9-4-12-21)10-11-20(13-22-18)15(3)16-5-7-17(19)8-6-16/h5-8,10-11,14-15,21H,4,9,12-13H2,1-3H3/t15-,18?/m0/s1
InChIKeyXVZIIVRSOWSHKC-BUSXIPJBSA-N
XLogP4.48
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S)-1-(4-bromophenyl)ethyl]-6-(methoxymethyl)-6-phenyl-2H-1,3-oxazine
CID 151066612
1-[1-(4-bromophenyl)ethyl]pyrrolidine
CID 12738008
5-[[(1S)-1-(4-bromophenyl)ethyl]amino]pentan-1-ol
CID 81360207
6-(3-hydroxypropyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-6-propan-2-yl-1,3-oxazinan-2-one
CID 70952830
1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol
CID 82312926
(6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 58109698
1-[4-[1-(4-bromophenyl)ethyl]phenyl]-2-methylpropan-2-ol
CID 90913483
1-[1-(4-bromophenyl)ethyl]pyrrolidine;hydrochloride
CID 119032014
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane
CID 140575471
(4S,6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-4-methyl-1,3-oxazinan-2-one
CID 68727354
benzene;3-[1-(4-bromophenyl)ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 143755290
2-[(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-phenyl-1,3-oxazinan-6-yl]ethanol
CID 91375043

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-propan-2-yl-2H-1,3-oxazin-6-yl]propan-1-ol?
The IUPAC name of 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-propan-2-yl-2H-1,3-oxazin-6-yl]propan-1-ol (CID 141279723) is 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-propan-2-yl-2H-1,3-oxazin-6-yl]propan-1-ol.
What is the SMILES notation for 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-propan-2-yl-2H-1,3-oxazin-6-yl]propan-1-ol?
The canonical SMILES for 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-propan-2-yl-2H-1,3-oxazin-6-yl]propan-1-ol is CC(C)C1(CCCO)C=CN([C@@H](C)c2ccc(Br)cc2)CO1.
What is the InChIKey of 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-propan-2-yl-2H-1,3-oxazin-6-yl]propan-1-ol?
The InChIKey is XVZIIVRSOWSHKC-BUSXIPJBSA-N. The full InChI is InChI=1S/C18H26BrNO2/c1-14(2)18(9-4-12-21)10-11-20(13-22-18)15(3)16-5-7-17(19)8-6-16/h5-8,10-11,14-15,21H,4,9,12-13H2,1-3H3/t15-,18?/m0/s1.
What are the key properties of 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-propan-2-yl-2H-1,3-oxazin-6-yl]propan-1-ol?
3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-propan-2-yl-2H-1,3-oxazin-6-yl]propan-1-ol has a molecular weight of 368.32 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-propan-2-yl-2H-1,3-oxazin-6-yl]propan-1-ol is sourced from PubChem (CID 141279723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).