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

C16H26N2O2 — CID 7064800

IUPAC(2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@@H]1CCC[C@H](C)N1C[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/t12-,13+,15-/m0/s1
InChIKeyLHLQAMIOXPCYGU-GUTXKFCHSA-N
MW278.40 g/mol
LogP2.27
Rot. Bonds5

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

(2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (PubChem CID 7064800) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
PubChem CID7064800
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name(2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@@H]1CCC[C@H](C)N1C[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/t12-,13+,15-/m0/s1
InChIKeyLHLQAMIOXPCYGU-GUTXKFCHSA-N
XLogP2.27
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S)-1-(4-aminophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064804
(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-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065291
(2S)-1-(4-cyclohexylphenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6559964
1-(2,6-dimethylpiperidin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 3615080
1-(4-cyclohexylphenoxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 16798569
1-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 51566506
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 34065973
1-(2,3-dihydro-1H-inden-5-yloxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 3412059
1-(2,6-dimethylpiperidin-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 4728819
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 6544613
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6591950

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (CID 7064800) is (2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is C[C@@H]1CCC[C@H](C)N1C[C@H](O)COc1ccc(N)cc1.
What is the InChIKey of (2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The InChIKey is LHLQAMIOXPCYGU-GUTXKFCHSA-N. 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/t12-,13+,15-/m0/s1.
What are the key properties of (2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
(2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol has a molecular weight of 278.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 7064800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).