(2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol

C18H30NO2+ — CID 7120901

IUPAC(2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
SMILESCc1cc(C)cc(OC[C@H](O)C[NH+]2[C@H](C)CCC[C@@H]2C)c1
InChIInChI=1S/C18H29NO2/c1-13-8-14(2)10-18(9-13)21-12-17(20)11-19-15(3)6-5-7-16(19)4/h8-10,15-17,20H,5-7,11-12H2,1-4H3/p+1/t15-,16+,17-/m1/s1
InChIKeyGBBKLVNISBEAMH-IXDOHACOSA-O
MW292.44 g/mol
LogP1.89
Rot. Bonds5

About (2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol

(2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol (PubChem CID 7120901) has the molecular formula C18H30NO2+ and a molecular weight of 292.44 g/mol. Its IUPAC name is (2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
PubChem CID7120901
Molecular FormulaC18H30NO2+
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name(2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
SMILESCc1cc(C)cc(OC[C@H](O)C[NH+]2[C@H](C)CCC[C@@H]2C)c1
InChIInChI=1S/C18H29NO2/c1-13-8-14(2)10-18(9-13)21-12-17(20)11-19-15(3)6-5-7-16(19)4/h8-10,15-17,20H,5-7,11-12H2,1-4H3/p+1/t15-,16+,17-/m1/s1
InChIKeyGBBKLVNISBEAMH-IXDOHACOSA-O
XLogP1.89
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7064799
(2R)-1-(2,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 11881754
(2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 6937831
(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
1-(3,5-dimethylphenoxy)-3-[(2-methylcyclopentyl)amino]propan-2-ol
CID 63278408
(2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7073872
1-cyclopentyl-2-(3,5-dimethylphenoxy)ethanol
CID 113449276
(2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 11932616
1-(3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3386373
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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol (CID 7120901) is (2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol is Cc1cc(C)cc(OC[C@H](O)C[NH+]2[C@H](C)CCC[C@@H]2C)c1.
What is the InChIKey of (2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The InChIKey is GBBKLVNISBEAMH-IXDOHACOSA-O. The full InChI is InChI=1S/C18H29NO2/c1-13-8-14(2)10-18(9-13)21-12-17(20)11-19-15(3)6-5-7-16(19)4/h8-10,15-17,20H,5-7,11-12H2,1-4H3/p+1/t15-,16+,17-/m1/s1.
What are the key properties of (2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
(2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol has a molecular weight of 292.44 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 7120901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).