1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol

C18H21NO4 — CID 78805399

IUPAC1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol
SMILESCN(Cc1ccc2c(c1)OCO2)CC(O)COc1ccccc1
InChIInChI=1S/C18H21NO4/c1-19(10-14-7-8-17-18(9-14)23-13-22-17)11-15(20)12-21-16-5-3-2-4-6-16/h2-9,15,20H,10-13H2,1H3
InChIKeyOYYVQYYIWRCVGN-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.29
Rot. Bonds7

About 1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol

1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol (PubChem CID 78805399) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol
PubChem CID78805399
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol
SMILESCN(Cc1ccc2c(c1)OCO2)CC(O)COc1ccccc1
InChIInChI=1S/C18H21NO4/c1-19(10-14-7-8-17-18(9-14)23-13-22-17)11-15(20)12-21-16-5-3-2-4-6-16/h2-9,15,20H,10-13H2,1H3
InChIKeyOYYVQYYIWRCVGN-UHFFFAOYSA-N
XLogP2.29
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-phenoxypropan-2-ol
CID 93147170
1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone
CID 32677304
1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 42682349
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93147393
1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol
CID 42682239
1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol
CID 42909807
1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol
CID 67846629
(2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 124737593
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-phenoxypropan-2-ol
CID 132777879
1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 78782701
1-[(4-fluorophenyl)methyl-methylamino]-3-(4-phenyldiazenylphenoxy)propan-2-ol
CID 175691841

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol (CID 78805399) is 1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol is CN(Cc1ccc2c(c1)OCO2)CC(O)COc1ccccc1.
What is the InChIKey of 1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol?
The InChIKey is OYYVQYYIWRCVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-19(10-14-7-8-17-18(9-14)23-13-22-17)11-15(20)12-21-16-5-3-2-4-6-16/h2-9,15,20H,10-13H2,1H3.
What are the key properties of 1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol?
1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol has a molecular weight of 315.37 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 78805399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).