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

C19H32NO2+ — CID 11909069

IUPAC(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol
SMILESCCCc1ccc(OC[C@@H](O)C[NH+]2[C@@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C19H31NO2/c1-4-6-17-9-11-19(12-10-17)22-14-18(21)13-20-15(2)7-5-8-16(20)3/h9-12,15-16,18,21H,4-8,13-14H2,1-3H3/p+1/t15-,16-,18-/m0/s1
InChIKeyZSUACPZCTXTOEL-BQFCYCMXSA-O
MW306.47 g/mol
LogP2.22
Rot. Bonds7

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

(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol (PubChem CID 11909069) has the molecular formula C19H32NO2+ and a molecular weight of 306.47 g/mol. Its IUPAC name is (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol
PubChem CID11909069
Molecular FormulaC19H32NO2+
Molecular Weight306.47 g/mol
Exact Mass306.24
IUPAC Name(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol
SMILESCCCc1ccc(OC[C@@H](O)C[NH+]2[C@@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C19H31NO2/c1-4-6-17-9-11-19(12-10-17)22-14-18(21)13-20-15(2)7-5-8-16(20)3/h9-12,15-16,18,21H,4-8,13-14H2,1-3H3/p+1/t15-,16-,18-/m0/s1
InChIKeyZSUACPZCTXTOEL-BQFCYCMXSA-O
XLogP2.22
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)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
1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7125575
1-(2,6-dimethylpiperidin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 3615080
(2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7120901
(2S)-1-morpholin-4-ium-4-yl-3-(4-propylphenoxy)propan-2-ol
CID 7047424
1-cyclopropyl-2-(4-propylphenoxy)ethanol
CID 63908083
(2S)-1-(4-methylpiperidin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 753615
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
(2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7073872
1-(ethylamino)-3-(4-propylphenoxy)propan-2-ol
CID 62548727
1-piperidin-1-yl-3-(4-propylphenoxy)propan-2-ol chloride
CID 21237668

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol (CID 11909069) is (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol is CCCc1ccc(OC[C@@H](O)C[NH+]2[C@@H](C)CCC[C@@H]2C)cc1.
What is the InChIKey of (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol?
The InChIKey is ZSUACPZCTXTOEL-BQFCYCMXSA-O. The full InChI is InChI=1S/C19H31NO2/c1-4-6-17-9-11-19(12-10-17)22-14-18(21)13-20-15(2)7-5-8-16(20)3/h9-12,15-16,18,21H,4-8,13-14H2,1-3H3/p+1/t15-,16-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol?
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol has a molecular weight of 306.47 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol is sourced from PubChem (CID 11909069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).