1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol

C15H19NO3 — CID 82216448

IUPAC1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol
SMILESC=CCN(CC=C)CC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO3/c1-3-7-16(8-4-2)10-13(17)12-5-6-14-15(9-12)19-11-18-14/h3-6,9,13,17H,1-2,7-8,10-11H2
InChIKeyKAEKKHLYFBBJBR-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.12
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol

1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol (PubChem CID 82216448) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol
PubChem CID82216448
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol
SMILESC=CCN(CC=C)CC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO3/c1-3-7-16(8-4-2)10-13(17)12-5-6-14-15(9-12)19-11-18-14/h3-6,9,13,17H,1-2,7-8,10-11H2
InChIKeyKAEKKHLYFBBJBR-UHFFFAOYSA-N
XLogP2.12
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 82216966
1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol
CID 54948756
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
(1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 11651236
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutan-2-yl)amino]ethanol
CID 54948959
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide
CID 121132366
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
N-(1,3-benzodioxol-5-ylmethyl)-N-prop-2-enylprop-2-en-1-amine
CID 15932105
(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
1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol
CID 13284319

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol (CID 82216448) is 1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol is C=CCN(CC=C)CC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol?
The InChIKey is KAEKKHLYFBBJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-7-16(8-4-2)10-13(17)12-5-6-14-15(9-12)19-11-18-14/h3-6,9,13,17H,1-2,7-8,10-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol?
1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol has a molecular weight of 261.32 g/mol, XLogP of 2.12, 7 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)-2-[bis(prop-2-enyl)amino]ethanol is sourced from PubChem (CID 82216448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).