1-(1,3-benzodioxol-5-ylmethylamino)-3-phenoxypropan-2-ol

C17H19NO4 — CID 2809866

IUPAC1-(1,3-benzodioxol-5-ylmethylamino)-3-phenoxypropan-2-ol
SMILESOC(CNCc1ccc2c(c1)OCO2)COc1ccccc1
InChIInChI=1S/C17H19NO4/c19-14(11-20-15-4-2-1-3-5-15)10-18-9-13-6-7-16-17(8-13)22-12-21-16/h1-8,14,18-19H,9-12H2
InChIKeyAUCDUOPKHXIVNR-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.94
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethylamino)-3-phenoxypropan-2-ol

1-(1,3-benzodioxol-5-ylmethylamino)-3-phenoxypropan-2-ol (PubChem CID 2809866) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethylamino)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethylamino)-3-phenoxypropan-2-ol
PubChem CID2809866
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethylamino)-3-phenoxypropan-2-ol
SMILESOC(CNCc1ccc2c(c1)OCO2)COc1ccccc1
InChIInChI=1S/C17H19NO4/c19-14(11-20-15-4-2-1-3-5-15)10-18-9-13-6-7-16-17(8-13)22-12-21-16/h1-8,14,18-19H,9-12H2
InChIKeyAUCDUOPKHXIVNR-UHFFFAOYSA-N
XLogP1.94
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethylamino)-3-phenoxypropan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethylamino)-3-phenoxypropan-2-ol (CID 2809866) is 1-(1,3-benzodioxol-5-ylmethylamino)-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethylamino)-3-phenoxypropan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethylamino)-3-phenoxypropan-2-ol is OC(CNCc1ccc2c(c1)OCO2)COc1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethylamino)-3-phenoxypropan-2-ol?
The InChIKey is AUCDUOPKHXIVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c19-14(11-20-15-4-2-1-3-5-15)10-18-9-13-6-7-16-17(8-13)22-12-21-16/h1-8,14,18-19H,9-12H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethylamino)-3-phenoxypropan-2-ol?
1-(1,3-benzodioxol-5-ylmethylamino)-3-phenoxypropan-2-ol has a molecular weight of 301.34 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethylamino)-3-phenoxypropan-2-ol is sourced from PubChem (CID 2809866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).