(2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol

C16H26NO2+ — CID 11932616

IUPAC(2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)C[NH+]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C16H25NO2/c1-13-6-8-16(9-7-13)19-12-15(18)11-17-10-4-3-5-14(17)2/h6-9,14-15,18H,3-5,10-12H2,1-2H3/p+1/t14-,15-/m0/s1
InChIKeyABONSXHZHXQBBR-GJZGRUSLSA-O
MW264.39 g/mol
LogP1.19
Rot. Bonds5

About (2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol

(2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol (PubChem CID 11932616) has the molecular formula C16H26NO2+ and a molecular weight of 264.39 g/mol. Its IUPAC name is (2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol
PubChem CID11932616
Molecular FormulaC16H26NO2+
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Name(2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)C[NH+]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C16H25NO2/c1-13-6-8-16(9-7-13)19-12-15(18)11-17-10-4-3-5-14(17)2/h6-9,14-15,18H,3-5,10-12H2,1-2H3/p+1/t14-,15-/m0/s1
InChIKeyABONSXHZHXQBBR-GJZGRUSLSA-O
XLogP1.19
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol with MolForge

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Related Compounds

(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
(2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7064799
(2S)-1-[cyclohexyl(methyl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 8741472
(2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7120901
(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-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
(2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7165638
(2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
CID 2087372
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 4743198
(2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7112419

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol (CID 11932616) is (2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol is Cc1ccc(OC[C@@H](O)C[NH+]2CCCC[C@@H]2C)cc1.
What is the InChIKey of (2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol?
The InChIKey is ABONSXHZHXQBBR-GJZGRUSLSA-O. The full InChI is InChI=1S/C16H25NO2/c1-13-6-8-16(9-7-13)19-12-15(18)11-17-10-4-3-5-14(17)2/h6-9,14-15,18H,3-5,10-12H2,1-2H3/p+1/t14-,15-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol?
(2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol has a molecular weight of 264.39 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 11932616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).