(2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol

C16H25BrNO2+ — CID 7073872

IUPAC(2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
SMILESC[C@@H]1CCC[C@@H](C)[NH+]1C[C@H](O)COc1ccccc1Br
InChIInChI=1S/C16H24BrNO2/c1-12-6-5-7-13(2)18(12)10-14(19)11-20-16-9-4-3-8-15(16)17/h3-4,8-9,12-14,19H,5-7,10-11H2,1-2H3/p+1/t12-,13-,14+/m1/s1
InChIKeyBPHYNPKPWOFXDN-MCIONIFRSA-O
MW343.29 g/mol
LogP2.03
Rot. Bonds5

About (2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol

(2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol (PubChem CID 7073872) has the molecular formula C16H25BrNO2+ and a molecular weight of 343.29 g/mol. Its IUPAC name is (2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
PubChem CID7073872
Molecular FormulaC16H25BrNO2+
Molecular Weight343.29 g/mol
Exact Mass342.11
IUPAC Name(2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
SMILESC[C@@H]1CCC[C@@H](C)[NH+]1C[C@H](O)COc1ccccc1Br
InChIInChI=1S/C16H24BrNO2/c1-12-6-5-7-13(2)18(12)10-14(19)11-20-16-9-4-3-8-15(16)17/h3-4,8-9,12-14,19H,5-7,10-11H2,1-2H3/p+1/t12-,13-,14+/m1/s1
InChIKeyBPHYNPKPWOFXDN-MCIONIFRSA-O
XLogP2.03
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(2,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 11881754
1-(2-bromophenoxy)-3-(dicyclohexylamino)propan-2-ol
CID 2916524
(2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7064799
1-(2-bromophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 4085306
(2R)-1-(2-bromophenoxy)-3-(cyclohexylamino)propan-2-ol
CID 804670
(2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7120901
[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]-cyclohexylazanium
CID 7420719
ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
CID 7124046
(2R)-1-(2-bromophenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7371555
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol
CID 11909069
1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7125575
(2S)-1-(2-bromophenoxy)propan-2-ol
CID 106933011

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol (CID 7073872) is (2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol is C[C@@H]1CCC[C@@H](C)[NH+]1C[C@H](O)COc1ccccc1Br.
What is the InChIKey of (2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The InChIKey is BPHYNPKPWOFXDN-MCIONIFRSA-O. The full InChI is InChI=1S/C16H24BrNO2/c1-12-6-5-7-13(2)18(12)10-14(19)11-20-16-9-4-3-8-15(16)17/h3-4,8-9,12-14,19H,5-7,10-11H2,1-2H3/p+1/t12-,13-,14+/m1/s1.
What are the key properties of (2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
(2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol has a molecular weight of 343.29 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 7073872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).