(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol

C17H25NO5 — CID 124818957

IUPAC(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
SMILESCN(C[C@@H](O)COCc1ccc2c(c1)OCO2)C[C@H]1CCCO1
InChIInChI=1S/C17H25NO5/c1-18(9-15-3-2-6-21-15)8-14(19)11-20-10-13-4-5-16-17(7-13)23-12-22-16/h4-5,7,14-15,19H,2-3,6,8-12H2,1H3/t14-,15-/m1/s1
InChIKeySANIAZWXTGUPKP-HUUCEWRRSA-N
MW323.39 g/mol
LogP1.40
Rot. Bonds8

About (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol

(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol (PubChem CID 124818957) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
PubChem CID124818957
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
SMILESCN(C[C@@H](O)COCc1ccc2c(c1)OCO2)C[C@H]1CCCO1
InChIInChI=1S/C17H25NO5/c1-18(9-15-3-2-6-21-15)8-14(19)11-20-10-13-4-5-16-17(7-13)23-12-22-16/h4-5,7,14-15,19H,2-3,6,8-12H2,1H3/t14-,15-/m1/s1
InChIKeySANIAZWXTGUPKP-HUUCEWRRSA-N
XLogP1.40
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 124737593
1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
CID 46863797
1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 78782701
1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol
CID 78793234
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7126221
1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 51160302
2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]azanium
CID 2093317
1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol
CID 78782654
(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51642295
3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 43818588
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7473221
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propan-2-ol
CID 7482031

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol?
The IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol (CID 124818957) is (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol?
The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol is CN(C[C@@H](O)COCc1ccc2c(c1)OCO2)C[C@H]1CCCO1.
What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol?
The InChIKey is SANIAZWXTGUPKP-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H25NO5/c1-18(9-15-3-2-6-21-15)8-14(19)11-20-10-13-4-5-16-17(7-13)23-12-22-16/h4-5,7,14-15,19H,2-3,6,8-12H2,1H3/t14-,15-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol?
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol has a molecular weight of 323.39 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol is sourced from PubChem (CID 124818957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).