(2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol

C16H24NO4+ — CID 2134526

IUPAC(2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
SMILESO[C@H](COc1ccc2c(c1)OCO2)C[NH+]1CCCCCC1
InChIInChI=1S/C16H23NO4/c18-13(10-17-7-3-1-2-4-8-17)11-19-14-5-6-15-16(9-14)21-12-20-15/h5-6,9,13,18H,1-4,7-8,10-12H2/p+1/t13-/m0/s1
InChIKeyYTDOLISAWCBDMP-ZDUSSCGKSA-O
MW294.37 g/mol
LogP0.61
Rot. Bonds5

About (2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol

(2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol (PubChem CID 2134526) has the molecular formula C16H24NO4+ and a molecular weight of 294.37 g/mol. Its IUPAC name is (2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
PubChem CID2134526
Molecular FormulaC16H24NO4+
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name(2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
SMILESO[C@H](COc1ccc2c(c1)OCO2)C[NH+]1CCCCCC1
InChIInChI=1S/C16H23NO4/c18-13(10-17-7-3-1-2-4-8-17)11-19-14-5-6-15-16(9-14)21-12-20-15/h5-6,9,13,18H,1-4,7-8,10-12H2/p+1/t13-/m0/s1
InChIKeyYTDOLISAWCBDMP-ZDUSSCGKSA-O
XLogP0.61
TPSA52.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(1,3-benzodioxol-5-yloxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 2134518
1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4745670
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
CID 7024953
ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate
CID 6988340
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
CID 7157647
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 6988938
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-tert-butylphenoxy)propan-2-ol
CID 6960337
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol
CID 6945119
1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53350591

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol?
The IUPAC name of (2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol (CID 2134526) is (2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol?
The canonical SMILES for (2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol is O[C@H](COc1ccc2c(c1)OCO2)C[NH+]1CCCCCC1.
What is the InChIKey of (2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol?
The InChIKey is YTDOLISAWCBDMP-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H23NO4/c18-13(10-17-7-3-1-2-4-8-17)11-19-14-5-6-15-16(9-14)21-12-20-15/h5-6,9,13,18H,1-4,7-8,10-12H2/p+1/t13-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol?
(2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol has a molecular weight of 294.37 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol is sourced from PubChem (CID 2134526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).