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

C16H27N2O2+ — CID 7064799

IUPAC(2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
SMILESC[C@@H]1CCC[C@H](C)[NH+]1C[C@H](O)COc1ccc(N)cc1
InChIInChI=1S/C16H26N2O2/c1-12-4-3-5-13(2)18(12)10-15(19)11-20-16-8-6-14(17)7-9-16/h6-9,12-13,15,19H,3-5,10-11,17H2,1-2H3/p+1/t12-,13+,15-/m0/s1
InChIKeyLHLQAMIOXPCYGU-GUTXKFCHSA-O
MW279.40 g/mol
LogP0.85
Rot. Bonds5

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

(2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol (PubChem CID 7064799) has the molecular formula C16H27N2O2+ and a molecular weight of 279.40 g/mol. Its IUPAC name is (2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
PubChem CID7064799
Molecular FormulaC16H27N2O2+
Molecular Weight279.40 g/mol
Exact Mass279.21
IUPAC Name(2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
SMILESC[C@@H]1CCC[C@H](C)[NH+]1C[C@H](O)COc1ccc(N)cc1
InChIInChI=1S/C16H26N2O2/c1-12-4-3-5-13(2)18(12)10-15(19)11-20-16-8-6-14(17)7-9-16/h6-9,12-13,15,19H,3-5,10-11,17H2,1-2H3/p+1/t12-,13+,15-/m0/s1
InChIKeyLHLQAMIOXPCYGU-GUTXKFCHSA-O
XLogP0.85
TPSA59.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

(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
(2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7120901
(2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064800
(2S)-1-(4-aminophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064804
2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol
CID 135783620
2-[[4-[(2S)-3-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol
CID 135783622
(2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7073872
(2R)-1-(2,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 11881754
(2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 11932616
(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7329915
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol (CID 7064799) is (2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol is C[C@@H]1CCC[C@H](C)[NH+]1C[C@H](O)COc1ccc(N)cc1.
What is the InChIKey of (2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The InChIKey is LHLQAMIOXPCYGU-GUTXKFCHSA-O. The full InChI is InChI=1S/C16H26N2O2/c1-12-4-3-5-13(2)18(12)10-15(19)11-20-16-8-6-14(17)7-9-16/h6-9,12-13,15,19H,3-5,10-11,17H2,1-2H3/p+1/t12-,13+,15-/m0/s1.
What are the key properties of (2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
(2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol has a molecular weight of 279.40 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 7064799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).