1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol

C14H21NO4 — CID 82313565

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol
SMILESCC(O)CNC(C)C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO4/c1-9(16)8-15-10(2)14(17)11-3-4-12-13(7-11)19-6-5-18-12/h3-4,7,9-10,14-17H,5-6,8H2,1-2H3
InChIKeyZHIRTGXXQKFAOE-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.85
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol (PubChem CID 82313565) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol
PubChem CID82313565
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol
SMILESCC(O)CNC(C)C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO4/c1-9(16)8-15-10(2)14(17)11-3-4-12-13(7-11)19-6-5-18-12/h3-4,7,9-10,14-17H,5-6,8H2,1-2H3
InChIKeyZHIRTGXXQKFAOE-UHFFFAOYSA-N
XLogP0.85
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol
CID 82313568
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol
CID 82313558
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol
CID 122470622
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol
CID 113422307
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-2-ol
CID 39242231
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol
CID 42938180
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phosphanylamino)ethanol
CID 155152100

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol (CID 82313565) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol is CC(O)CNC(C)C(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol?
The InChIKey is ZHIRTGXXQKFAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9(16)8-15-10(2)14(17)11-3-4-12-13(7-11)19-6-5-18-12/h3-4,7,9-10,14-17H,5-6,8H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol has a molecular weight of 267.32 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol is sourced from PubChem (CID 82313565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).