1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-3-methylbut-2-en-1-amine

C15H21NO2 — CID 79180267

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-3-methylbut-2-en-1-amine
SMILESCCNC(C=C(C)C)C1COc2ccccc2O1
InChIInChI=1S/C15H21NO2/c1-4-16-12(9-11(2)3)15-10-17-13-7-5-6-8-14(13)18-15/h5-9,12,15-16H,4,10H2,1-3H3
InChIKeyLSKOCNXEYKWRNP-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.77
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-3-methylbut-2-en-1-amine

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-3-methylbut-2-en-1-amine (PubChem CID 79180267) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-3-methylbut-2-en-1-amine
PubChem CID79180267
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-3-methylbut-2-en-1-amine
SMILESCCNC(C=C(C)C)C1COc2ccccc2O1
InChIInChI=1S/C15H21NO2/c1-4-16-12(9-11(2)3)15-10-17-13-7-5-6-8-14(13)18-15/h5-9,12,15-16H,4,10H2,1-3H3
InChIKeyLSKOCNXEYKWRNP-UHFFFAOYSA-N
XLogP2.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3-yl)-N-ethyl-2-methylprop-2-en-1-amine
CID 79180105
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 65351512
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
N-[2,3-dihydro-1,4-benzodioxin-3-yl-(3-methylphenyl)methyl]ethanamine
CID 65352203
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylbutan-1-amine
CID 65352769
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-2-(1H-imidazol-2-yl)ethanamine
CID 43493380
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]ethanol
CID 12855736
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 65351956
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methylpentan-1-ol
CID 114013464
N-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine
CID 80532499
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol
CID 65351243
(2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol
CID 124776136

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-3-methylbut-2-en-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-3-methylbut-2-en-1-amine (CID 79180267) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-3-methylbut-2-en-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-3-methylbut-2-en-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-3-methylbut-2-en-1-amine is CCNC(C=C(C)C)C1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-3-methylbut-2-en-1-amine?
The InChIKey is LSKOCNXEYKWRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-16-12(9-11(2)3)15-10-17-13-7-5-6-8-14(13)18-15/h5-9,12,15-16H,4,10H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-3-methylbut-2-en-1-amine?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-3-methylbut-2-en-1-amine has a molecular weight of 247.34 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-3-methylbut-2-en-1-amine is sourced from PubChem (CID 79180267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).