(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol

C16H25ClNO2+ — CID 6948220

IUPAC(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
SMILESCc1cc(Cl)ccc1OC[C@H](O)C[NH+]1CCC(C)CC1
InChIInChI=1S/C16H24ClNO2/c1-12-5-7-18(8-6-12)10-15(19)11-20-16-4-3-14(17)9-13(16)2/h3-4,9,12,15,19H,5-8,10-11H2,1-2H3/p+1/t15-/m1/s1
InChIKeyWGGVSJLOKWPXEY-OAHLLOKOSA-O
MW298.83 g/mol
LogP1.70
Rot. Bonds5

About (2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol

(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol (PubChem CID 6948220) has the molecular formula C16H25ClNO2+ and a molecular weight of 298.83 g/mol. Its IUPAC name is (2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
PubChem CID6948220
Molecular FormulaC16H25ClNO2+
Molecular Weight298.83 g/mol
Exact Mass298.16
IUPAC Name(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
SMILESCc1cc(Cl)ccc1OC[C@H](O)C[NH+]1CCC(C)CC1
InChIInChI=1S/C16H24ClNO2/c1-12-5-7-18(8-6-12)10-15(19)11-20-16-4-3-14(17)9-13(16)2/h3-4,9,12,15,19H,5-8,10-11H2,1-2H3/p+1/t15-/m1/s1
InChIKeyWGGVSJLOKWPXEY-OAHLLOKOSA-O
XLogP1.70
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.83
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 7178968
(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
1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750454
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 6981454
(2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol
CID 8000714
(2S)-1-amino-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 9159069
(2S)-1-(4-chloro-2-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 11869844
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
(2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7058695
4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol
CID 13120346
(2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6948198
(2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7165638

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol (CID 6948220) is (2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol is Cc1cc(Cl)ccc1OC[C@H](O)C[NH+]1CCC(C)CC1.
What is the InChIKey of (2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol?
The InChIKey is WGGVSJLOKWPXEY-OAHLLOKOSA-O. The full InChI is InChI=1S/C16H24ClNO2/c1-12-5-7-18(8-6-12)10-15(19)11-20-16-4-3-14(17)9-13(16)2/h3-4,9,12,15,19H,5-8,10-11H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of (2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol?
(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol has a molecular weight of 298.83 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 6948220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).