1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]azanium

C21H26NO4+ — CID 2549790

IUPAC1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]azanium
SMILESO[C@@H](C[NH2+]Cc1ccc2c(c1)OCO2)CO[C@H]1CCCc2ccccc21
InChIInChI=1S/C21H25NO4/c23-17(12-22-11-15-8-9-20-21(10-15)26-14-25-20)13-24-19-7-3-5-16-4-1-2-6-18(16)19/h1-2,4,6,8-10,17,19,22-23H,3,5,7,11-14H2/p+1/t17-,19-/m0/s1
InChIKeyZLLGYPNWRMFMKE-HKUYNNGSSA-O
MW356.44 g/mol
LogP1.93
Rot. Bonds7

About 1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]azanium

1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]azanium (PubChem CID 2549790) has the molecular formula C21H26NO4+ and a molecular weight of 356.44 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]azanium
PubChem CID2549790
Molecular FormulaC21H26NO4+
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]azanium
SMILESO[C@@H](C[NH2+]Cc1ccc2c(c1)OCO2)CO[C@H]1CCCc2ccccc21
InChIInChI=1S/C21H25NO4/c23-17(12-22-11-15-8-9-20-21(10-15)26-14-25-20)13-24-19-7-3-5-16-4-1-2-6-18(16)19/h1-2,4,6,8-10,17,19,22-23H,3,5,7,11-14H2/p+1/t17-,19-/m0/s1
InChIKeyZLLGYPNWRMFMKE-HKUYNNGSSA-O
XLogP1.93
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[methyl(propyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 110909701
(2R)-1-methylsulfonyl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 95173175
1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 4555077
N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 2853101
[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium
CID 6926886
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 7831526
(2R)-1-[2-hydroxyethyl(propyl)amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 124804735
1-[cyclopropyl(2,2-difluoroethyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 111107406
1-(4-propan-2-ylpiperazin-1-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 110887836
1-amino-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)butan-2-ol
CID 64814404
(2S)-1-(4-methylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 2121484
(2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 98363453

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]azanium (CID 2549790) is 1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]azanium is O[C@@H](C[NH2+]Cc1ccc2c(c1)OCO2)CO[C@H]1CCCc2ccccc21.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]azanium?
The InChIKey is ZLLGYPNWRMFMKE-HKUYNNGSSA-O. The full InChI is InChI=1S/C21H25NO4/c23-17(12-22-11-15-8-9-20-21(10-15)26-14-25-20)13-24-19-7-3-5-16-4-1-2-6-18(16)19/h1-2,4,6,8-10,17,19,22-23H,3,5,7,11-14H2/p+1/t17-,19-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]azanium?
1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]azanium has a molecular weight of 356.44 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]azanium is sourced from PubChem (CID 2549790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).