[(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium

C14H22NO4+ — CID 7372980

IUPAC[(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]C[C@H](O)COc1cccc2c1OCCO2
InChIInChI=1S/C14H21NO4/c1-10(2)15-8-11(16)9-19-13-5-3-4-12-14(13)18-7-6-17-12/h3-5,10-11,15-16H,6-9H2,1-2H3/p+1/t11-/m0/s1
InChIKeyNLUUGSAKIXOSLG-NSHDSACASA-O
MW268.33 g/mol
LogP0.17
Rot. Bonds6

About [(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium

[(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium (PubChem CID 7372980) has the molecular formula C14H22NO4+ and a molecular weight of 268.33 g/mol. Its IUPAC name is [(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium.

Molecular Properties

Compound Name[(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium
PubChem CID7372980
Molecular FormulaC14H22NO4+
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Name[(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]C[C@H](O)COc1cccc2c1OCCO2
InChIInChI=1S/C14H21NO4/c1-10(2)15-8-11(16)9-19-13-5-3-4-12-14(13)18-7-6-17-12/h3-5,10-11,15-16H,6-9H2,1-2H3/p+1/t11-/m0/s1
InChIKeyNLUUGSAKIXOSLG-NSHDSACASA-O
XLogP0.17
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium with MolForge

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Related Compounds

(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 7372981
[(2S)-2-hydroxy-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]propyl]-propan-2-ylazanium
CID 7212522
1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(1H-indol-4-yloxy)propan-2-ol
CID 166212862
(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylazanium chloride
CID 43834240
[(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6988830
[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate
CID 139201155
5-[2-(2,2-difluoroethoxy)ethoxy]-2,3-dihydro-1,4-benzodioxine
CID 99827780
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyethanol
CID 105111843
[3-[2-(2-bicyclo[2.2.1]heptanyl)phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 5260368
[3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 4751881
[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylazanium
CID 6922817
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate
CID 87870295

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium?
The IUPAC name of [(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium (CID 7372980) is [(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium.
What is the SMILES notation for [(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium?
The canonical SMILES for [(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium is CC(C)[NH2+]C[C@H](O)COc1cccc2c1OCCO2.
What is the InChIKey of [(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium?
The InChIKey is NLUUGSAKIXOSLG-NSHDSACASA-O. The full InChI is InChI=1S/C14H21NO4/c1-10(2)15-8-11(16)9-19-13-5-3-4-12-14(13)18-7-6-17-12/h3-5,10-11,15-16H,6-9H2,1-2H3/p+1/t11-/m0/s1.
What are the key properties of [(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium?
[(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium has a molecular weight of 268.33 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium is sourced from PubChem (CID 7372980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).