3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride

C13H19ClNO3- — CID 21228871

IUPAC3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride
SMILESCCNCCCOc1cccc2c1OCCO2.[Cl-]
InChIInChI=1S/C13H19NO3.ClH/c1-2-14-7-4-8-15-11-5-3-6-12-13(11)17-10-9-16-12;/h3,5-6,14H,2,4,7-10H2,1H3;1H/p-1
InChIKeyMHDHJELNYLGEKB-UHFFFAOYSA-M
MW272.75 g/mol
LogP-1.16
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride

3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride (PubChem CID 21228871) has the molecular formula C13H19ClNO3- and a molecular weight of 272.75 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride
PubChem CID21228871
Molecular FormulaC13H19ClNO3-
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride
SMILESCCNCCCOc1cccc2c1OCCO2.[Cl-]
InChIInChI=1S/C13H19NO3.ClH/c1-2-14-7-4-8-15-11-5-3-6-12-13(11)17-10-9-16-12;/h3,5-6,14H,2,4,7-10H2,1H3;1H/p-1
InChIKeyMHDHJELNYLGEKB-UHFFFAOYSA-M
XLogP-1.16
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride
CID 122199548
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate
CID 87870295
N-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride
CID 169103310
3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine
CID 59144851
5-[2-(2,2-difluoroethoxy)ethoxy]-2,3-dihydro-1,4-benzodioxine
CID 99827780
2-[3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)propyl]isoindole-1,3-dione
CID 70118493
N-[3-(1,3-benzodioxol-4-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine
CID 23373762
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pentan-1-amine
CID 43583339
4-(2-butan-2-yloxyethoxy)-1,3-benzodioxole
CID 22974648
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile
CID 121002738
N-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride
CID 131700943
(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 7372981

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride (CID 21228871) is 3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride is CCNCCCOc1cccc2c1OCCO2.[Cl-].
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride?
The InChIKey is MHDHJELNYLGEKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19NO3.ClH/c1-2-14-7-4-8-15-11-5-3-6-12-13(11)17-10-9-16-12;/h3,5-6,14H,2,4,7-10H2,1H3;1H/p-1.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride?
3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride has a molecular weight of 272.75 g/mol, XLogP of -1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride is sourced from PubChem (CID 21228871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).