1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol

C12H17NO3 — CID 43499381

IUPAC1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
SMILESCC(O)CNC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO3/c1-8(14)6-13-9(2)10-3-4-11-12(5-10)16-7-15-11/h3-5,8-9,13-14H,6-7H2,1-2H3
InChIKeyGBVYTBSRLLVOTK-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.45
Rot. Bonds4

About 1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol

1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol (PubChem CID 43499381) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
PubChem CID43499381
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
SMILESCC(O)CNC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO3/c1-8(14)6-13-9(2)10-3-4-11-12(5-10)16-7-15-11/h3-5,8-9,13-14H,6-7H2,1-2H3
InChIKeyGBVYTBSRLLVOTK-UHFFFAOYSA-N
XLogP1.45
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol
CID 81395922
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-N-propan-2-ylacetamide
CID 43567784
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
3-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclobutan-1-ol
CID 66006062
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethylacetamide
CID 43310888
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol
CID 82313565
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226050
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol
CID 42938180

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol (CID 43499381) is 1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol is CC(O)CNC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol?
The InChIKey is GBVYTBSRLLVOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(14)6-13-9(2)10-3-4-11-12(5-10)16-7-15-11/h3-5,8-9,13-14H,6-7H2,1-2H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol?
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol has a molecular weight of 223.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol is sourced from PubChem (CID 43499381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).