1-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol

C23H28BrNO3 — CID 138959357

IUPAC1-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OCC(O)CN1CCOC(c2ccc(Br)cc2)C1C
InChIInChI=1S/C23H28BrNO3/c1-3-6-18-7-4-5-8-22(18)28-16-21(26)15-25-13-14-27-23(17(25)2)19-9-11-20(24)12-10-19/h3-5,7-12,17,21,23,26H,1,6,13-16H2,2H3
InChIKeyNGPQYOKNDVWUMC-UHFFFAOYSA-N
MW446.39 g/mol
LogP4.38
Rot. Bonds8

About 1-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol

1-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol (PubChem CID 138959357) has the molecular formula C23H28BrNO3 and a molecular weight of 446.39 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
PubChem CID138959357
Molecular FormulaC23H28BrNO3
Molecular Weight446.39 g/mol
Exact Mass445.13
IUPAC Name1-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OCC(O)CN1CCOC(c2ccc(Br)cc2)C1C
InChIInChI=1S/C23H28BrNO3/c1-3-6-18-7-4-5-8-22(18)28-16-21(26)15-25-13-14-27-23(17(25)2)19-9-11-20(24)12-10-19/h3-5,7-12,17,21,23,26H,1,6,13-16H2,2H3
InChIKeyNGPQYOKNDVWUMC-UHFFFAOYSA-N
XLogP4.38
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-3-naphthalen-1-yloxypropan-2-ol;hydrochloride
CID 138959362
(2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 124839222
(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 124839223
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 723040
1-(2,6-dimethylmorpholin-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol chloride
CID 21236664
1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 138959090
1-(3,3-dimethylmorpholin-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 138959729
(2S)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 95570869
1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4137276
1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2770396
1-(2,3-dihydroindol-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 138959543
3-[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 750544

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of 1-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol (CID 138959357) is 1-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for 1-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccccc1OCC(O)CN1CCOC(c2ccc(Br)cc2)C1C.
What is the InChIKey of 1-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is NGPQYOKNDVWUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO3/c1-3-6-18-7-4-5-8-22(18)28-16-21(26)15-25-13-14-27-23(17(25)2)19-9-11-20(24)12-10-19/h3-5,7-12,17,21,23,26H,1,6,13-16H2,2H3.
What are the key properties of 1-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
1-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 446.39 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 138959357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).