N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride

C17H20ClNO3 — CID 122199548

IUPACN-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride
SMILESCl.c1ccc(CNCCOc2cccc3c2OCCO3)cc1
InChIInChI=1S/C17H19NO3.ClH/c1-2-5-14(6-3-1)13-18-9-10-19-15-7-4-8-16-17(15)21-12-11-20-16;/h1-8,18H,9-13H2;1H
InChIKeyMULMSOXDTMTKGP-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.05
Rot. Bonds6

About N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride

N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride (PubChem CID 122199548) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride
PubChem CID122199548
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC NameN-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride
SMILESCl.c1ccc(CNCCOc2cccc3c2OCCO3)cc1
InChIInChI=1S/C17H19NO3.ClH/c1-2-5-14(6-3-1)13-18-9-10-19-15-7-4-8-16-17(15)21-12-11-20-16;/h1-8,18H,9-13H2;1H
InChIKeyMULMSOXDTMTKGP-UHFFFAOYSA-N
XLogP3.05
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.05
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

3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride
CID 21228871
N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide
CID 71738733
N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-iodobenzenesulfonamide
CID 71738526
4-chloro-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]benzenesulfonamide
CID 71738778
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine
CID 112844479
N-benzyl-2-(2-propoxyphenoxy)ethanamine
CID 62573087
N-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride
CID 169103310
N-benzyl-2-[2-(trifluoromethyl)phenoxy]ethanamine
CID 62571624
5-[2-(2,2-difluoroethoxy)ethoxy]-2,3-dihydro-1,4-benzodioxine
CID 99827780
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate
CID 87870295
4-phenylmethoxy-1,3-benzodioxole
CID 14180566
N-benzyl-2-(2,5-difluorophenoxy)ethanamine
CID 63273196

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride?
The IUPAC name of N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride (CID 122199548) is N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride.
What is the SMILES notation for N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride?
The canonical SMILES for N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride is Cl.c1ccc(CNCCOc2cccc3c2OCCO3)cc1.
What is the InChIKey of N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride?
The InChIKey is MULMSOXDTMTKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3.ClH/c1-2-5-14(6-3-1)13-18-9-10-19-15-7-4-8-16-17(15)21-12-11-20-16;/h1-8,18H,9-13H2;1H.
What are the key properties of N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride?
N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride has a molecular weight of 321.80 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride is sourced from PubChem (CID 122199548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).