1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol

C14H21NO3 — CID 13284319

IUPAC1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol
SMILESCCN(CC)CCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO3/c1-3-15(4-2)8-7-12(16)11-5-6-13-14(9-11)18-10-17-13/h5-6,9,12,16H,3-4,7-8,10H2,1-2H3
InChIKeyRACWBLLLDXICRE-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.18
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol

1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol (PubChem CID 13284319) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol
PubChem CID13284319
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol
SMILESCCN(CC)CCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO3/c1-3-15(4-2)8-7-12(16)11-5-6-13-14(9-11)18-10-17-13/h5-6,9,12,16H,3-4,7-8,10H2,1-2H3
InChIKeyRACWBLLLDXICRE-UHFFFAOYSA-N
XLogP2.18
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol
CID 60898747
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol
CID 94954558
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
1-(1,3-benzodioxol-5-yl)-2-[methyl(pentan-2-yl)amino]ethanol
CID 54949004
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594
2-[[2-(1,3-benzodioxol-5-yl)-2-chloroethyl]-ethylamino]ethanol
CID 82215210
1-(4-chloro-3-methylphenyl)-3-(diethylamino)propan-1-ol
CID 82074586
1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol
CID 54948756
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol
CID 82112199

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol (CID 13284319) is 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol is CCN(CC)CCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol?
The InChIKey is RACWBLLLDXICRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-15(4-2)8-7-12(16)11-5-6-13-14(9-11)18-10-17-13/h5-6,9,12,16H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol?
1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol has a molecular weight of 251.33 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol is sourced from PubChem (CID 13284319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).