(2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol

C16H23Br2NO2 — CID 51678289

IUPAC(2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@H]1CCC[C@H](C)N1C[C@H](O)COc1ccc(Br)cc1Br
InChIInChI=1S/C16H23Br2NO2/c1-11-4-3-5-12(2)19(11)9-14(20)10-21-16-7-6-13(17)8-15(16)18/h6-8,11-12,14,20H,3-5,9-10H2,1-2H3/t11-,12-,14-/m0/s1
InChIKeyFHWCVDLJGBHESL-OBJOEFQTSA-N
MW421.17 g/mol
LogP4.21
Rot. Bonds5

About (2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol

(2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (PubChem CID 51678289) has the molecular formula C16H23Br2NO2 and a molecular weight of 421.17 g/mol. Its IUPAC name is (2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
PubChem CID51678289
Molecular FormulaC16H23Br2NO2
Molecular Weight421.17 g/mol
Exact Mass419.01
IUPAC Name(2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@H]1CCC[C@H](C)N1C[C@H](O)COc1ccc(Br)cc1Br
InChIInChI=1S/C16H23Br2NO2/c1-11-4-3-5-12(2)19(11)9-14(20)10-21-16-7-6-13(17)8-15(16)18/h6-8,11-12,14,20H,3-5,9-10H2,1-2H3/t11-,12-,14-/m0/s1
InChIKeyFHWCVDLJGBHESL-OBJOEFQTSA-N
XLogP4.21
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.17
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(2,4-dibromophenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 51678302
1-(2,4-dimethylphenoxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 2770301
(2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 11863217
(2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6596232
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 124721948
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 34886987
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 11901367
1-(cyclopropylamino)-3-(2,4-dibromophenoxy)propan-2-ol
CID 64719747
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7079783
(2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6593723
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
CID 7120868
(2S)-1-(4-aminophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064804

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (CID 51678289) is (2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is C[C@H]1CCC[C@H](C)N1C[C@H](O)COc1ccc(Br)cc1Br.
What is the InChIKey of (2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The InChIKey is FHWCVDLJGBHESL-OBJOEFQTSA-N. The full InChI is InChI=1S/C16H23Br2NO2/c1-11-4-3-5-12(2)19(11)9-14(20)10-21-16-7-6-13(17)8-15(16)18/h6-8,11-12,14,20H,3-5,9-10H2,1-2H3/t11-,12-,14-/m0/s1.
What are the key properties of (2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
(2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol has a molecular weight of 421.17 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 51678289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).