1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol

C13H19NO3 — CID 60884759

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol
SMILESCC(O)CNCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO3/c1-10(15)9-14-5-4-11-2-3-12-13(8-11)17-7-6-16-12/h2-3,8,10,14-15H,4-7,9H2,1H3
InChIKeyCGCFSFOLZFINMD-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.97
Rot. Bonds5

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol (PubChem CID 60884759) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol
PubChem CID60884759
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol
SMILESCC(O)CNCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO3/c1-10(15)9-14-5-4-11-2-3-12-13(8-11)17-7-6-16-12/h2-3,8,10,14-15H,4-7,9H2,1H3
InChIKeyCGCFSFOLZFINMD-UHFFFAOYSA-N
XLogP0.97
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethylamino]propan-2-ol
CID 17056661
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpentan-1-amine
CID 43093927
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206548
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanediamine
CID 115226007
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N-methyl-N-propan-2-ylacetamide
CID 28577893
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81414337
methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate
CID 43242662
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114897255
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-4-ylethanamine
CID 60647897
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine
CID 167488947
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
CID 163584472

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol (CID 60884759) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol is CC(O)CNCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol?
The InChIKey is CGCFSFOLZFINMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(15)9-14-5-4-11-2-3-12-13(8-11)17-7-6-16-12/h2-3,8,10,14-15H,4-7,9H2,1H3.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol has a molecular weight of 237.30 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol is sourced from PubChem (CID 60884759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).