1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol

C20H25NO5 — CID 4854607

IUPAC1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol
SMILESOCCN(Cc1ccccc1)CC(O)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H25NO5/c22-9-8-21(11-16-4-2-1-3-5-16)12-18(23)14-24-13-17-6-7-19-20(10-17)26-15-25-19/h1-7,10,18,22-23H,8-9,11-15H2
InChIKeyGOMWVAUCQBZUGB-UHFFFAOYSA-N
MW359.42 g/mol
LogP1.79
Rot. Bonds10

About 1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol

1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol (PubChem CID 4854607) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol
PubChem CID4854607
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol
SMILESOCCN(Cc1ccccc1)CC(O)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H25NO5/c22-9-8-21(11-16-4-2-1-3-5-16)12-18(23)14-24-13-17-6-7-19-20(10-17)26-15-25-19/h1-7,10,18,22-23H,8-9,11-15H2
InChIKeyGOMWVAUCQBZUGB-UHFFFAOYSA-N
XLogP1.79
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93163983
1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46007808
(2R)-1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-phenoxypropan-2-ol
CID 93147170
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164620
1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol
CID 78782654
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 95358395
1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 78782701
3-[benzyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 3825046
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386872
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
CID 1351857
(2R)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenylmethoxypropan-2-ol
CID 93160595
1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
CID 46863797

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol (CID 4854607) is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol is OCCN(Cc1ccccc1)CC(O)COCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol?
The InChIKey is GOMWVAUCQBZUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c22-9-8-21(11-16-4-2-1-3-5-16)12-18(23)14-24-13-17-6-7-19-20(10-17)26-15-25-19/h1-7,10,18,22-23H,8-9,11-15H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol?
1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol has a molecular weight of 359.42 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol is sourced from PubChem (CID 4854607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).