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

C14H19NO3 — CID 82313568

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol
SMILESC=CCNC(C)C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO3/c1-3-6-15-10(2)14(16)11-4-5-12-13(9-11)18-8-7-17-12/h3-5,9-10,14-16H,1,6-8H2,2H3
InChIKeyJFGQLPFIYDEIEC-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.66
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol (PubChem CID 82313568) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol
PubChem CID82313568
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol
SMILESC=CCNC(C)C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO3/c1-3-6-15-10(2)14(16)11-4-5-12-13(9-11)18-8-7-17-12/h3-5,9-10,14-16H,1,6-8H2,2H3
InChIKeyJFGQLPFIYDEIEC-UHFFFAOYSA-N
XLogP1.66
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol
CID 82313565
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol
CID 82313558
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N-prop-2-enylacetamide
CID 47007130
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol
CID 122470622
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(prop-2-enylamino)acetamide
CID 51653519
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(prop-2-enylamino)acetamide
CID 20994890
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol
CID 113422307
5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid
CID 82348783
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpent-4-en-1-amine
CID 104987213
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol (CID 82313568) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol is C=CCNC(C)C(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol?
The InChIKey is JFGQLPFIYDEIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-6-15-10(2)14(16)11-4-5-12-13(9-11)18-8-7-17-12/h3-5,9-10,14-16H,1,6-8H2,2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol has a molecular weight of 249.31 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol is sourced from PubChem (CID 82313568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).