N-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride

C15H22ClNO3 — CID 131700943

IUPACN-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride
SMILESC=CCc1ccc2c(c1OCCNCC)OCCO2.Cl
InChIInChI=1S/C15H21NO3.ClH/c1-3-5-12-6-7-13-15(19-11-10-17-13)14(12)18-9-8-16-4-2;/h3,6-7,16H,1,4-5,8-11H2,2H3;1H
InChIKeyMSUVYEWTUYYJAJ-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.60
Rot. Bonds7

About N-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride

N-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride (PubChem CID 131700943) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is N-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride
PubChem CID131700943
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC NameN-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride
SMILESC=CCc1ccc2c(c1OCCNCC)OCCO2.Cl
InChIInChI=1S/C15H21NO3.ClH/c1-3-5-12-6-7-13-15(19-11-10-17-13)14(12)18-9-8-16-4-2;/h3,6-7,16H,1,4-5,8-11H2,2H3;1H
InChIKeyMSUVYEWTUYYJAJ-UHFFFAOYSA-N
XLogP2.60
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride with MolForge

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Related Compounds

N-methyl-2-[(6-prop-2-enyl-1,4-benzodioxin-5-yl)oxy]ethanamine
CID 71434509
3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride
CID 21228871
5-methoxy-6-prop-2-enoxy-2,3-dihydro-1,4-benzodioxine
CID 121015180
N-ethyl-2-(2-prop-2-enoxyphenoxy)ethanamine;hydrochloride
CID 6458959
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine
CID 119123311
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-ethenoxypropan-1-amine
CID 43583752
N-ethyl-2-(2-methoxy-4-prop-2-enylphenoxy)ethanamine
CID 6460350
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
3-(1,3-benzodioxol-5-ylmethoxy)-N-ethylpropan-1-amine
CID 62445902
N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride
CID 122199548
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
CID 17056671
ethanol;5-prop-2-enyl-1,3-benzodioxole
CID 175326771

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride?
The IUPAC name of N-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride (CID 131700943) is N-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride.
What is the SMILES notation for N-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride?
The canonical SMILES for N-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride is C=CCc1ccc2c(c1OCCNCC)OCCO2.Cl.
What is the InChIKey of N-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride?
The InChIKey is MSUVYEWTUYYJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3.ClH/c1-3-5-12-6-7-13-15(19-11-10-17-13)14(12)18-9-8-16-4-2;/h3,6-7,16H,1,4-5,8-11H2,2H3;1H.
What are the key properties of N-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride?
N-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride has a molecular weight of 299.80 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride is sourced from PubChem (CID 131700943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).