2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol

C17H23NO3 — CID 82216966

IUPAC2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
SMILESC=CCN(CC=C)CC(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H23NO3/c1-3-8-18(9-4-2)13-15(19)14-6-7-16-17(12-14)21-11-5-10-20-16/h3-4,6-7,12,15,19H,1-2,5,8-11,13H2
InChIKeyJQWGYXAKTIMYQT-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.56
Rot. Bonds7

About 2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol

2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (PubChem CID 82216966) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
PubChem CID82216966
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
SMILESC=CCN(CC=C)CC(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H23NO3/c1-3-8-18(9-4-2)13-15(19)14-6-7-16-17(12-14)21-11-5-10-20-16/h3-4,6-7,12,15,19H,1-2,5,8-11,13H2
InChIKeyJQWGYXAKTIMYQT-UHFFFAOYSA-N
XLogP2.56
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.56
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

1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol
CID 82216448
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol
CID 94954558
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol
CID 171860717
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile
CID 82082719
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoropentan-1-ol
CID 115515355
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phosphanylamino)ethanol
CID 155152100

Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The IUPAC name of 2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (CID 82216966) is 2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol.
What is the SMILES notation for 2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The canonical SMILES for 2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol is C=CCN(CC=C)CC(O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The InChIKey is JQWGYXAKTIMYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-8-18(9-4-2)13-15(19)14-6-7-16-17(12-14)21-11-5-10-20-16/h3-4,6-7,12,15,19H,1-2,5,8-11,13H2.
What are the key properties of 2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol has a molecular weight of 289.38 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol is sourced from PubChem (CID 82216966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).