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

C15H23ClNO2+ — CID 7112419

IUPAC(2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
SMILESC[C@H]1CCC[NH+](C[C@H](O)COc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H22ClNO2/c1-12-3-2-8-17(9-12)10-14(18)11-19-15-6-4-13(16)5-7-15/h4-7,12,14,18H,2-3,8-11H2,1H3/p+1/t12-,14-/m0/s1
InChIKeyOBVOCZTXJINSPD-JSGCOSHPSA-O
MW284.81 g/mol
LogP1.39
Rot. Bonds5

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

(2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol (PubChem CID 7112419) has the molecular formula C15H23ClNO2+ and a molecular weight of 284.81 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
PubChem CID7112419
Molecular FormulaC15H23ClNO2+
Molecular Weight284.81 g/mol
Exact Mass284.14
IUPAC Name(2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
SMILESC[C@H]1CCC[NH+](C[C@H](O)COc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H22ClNO2/c1-12-3-2-8-17(9-12)10-14(18)11-19-15-6-4-13(16)5-7-15/h4-7,12,14,18H,2-3,8-11H2,1H3/p+1/t12-,14-/m0/s1
InChIKeyOBVOCZTXJINSPD-JSGCOSHPSA-O
XLogP1.39
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7125580
1-[4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7125579
(2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7165333
(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-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 7178944
(2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386864
(2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7165638
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 2247545
(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 6948220
1-(4-chlorophenoxy)-3-cyclobutylpropan-2-ol
CID 105100781
(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7314452

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol (CID 7112419) is (2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol is C[C@H]1CCC[NH+](C[C@H](O)COc2ccc(Cl)cc2)C1.
What is the InChIKey of (2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol?
The InChIKey is OBVOCZTXJINSPD-JSGCOSHPSA-O. The full InChI is InChI=1S/C15H22ClNO2/c1-12-3-2-8-17(9-12)10-14(18)11-19-15-6-4-13(16)5-7-15/h4-7,12,14,18H,2-3,8-11H2,1H3/p+1/t12-,14-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol?
(2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol has a molecular weight of 284.81 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 7112419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).