N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride

C20H22ClNO5 — CID 73356785

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride
SMILESCOc1ccc2ccoc2c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIInChI=1S/C20H21NO5.ClH/c1-22-18-7-6-14-8-10-23-19(14)20(18)24-11-9-21-12-15-13-25-16-4-2-3-5-17(16)26-15;/h2-8,10,15,21H,9,11-13H2,1H3;1H/t15-;/m0./s1
InChIKeyHLAXELILYCMGLF-RSAXXLAASA-N
MW391.85 g/mol
LogP3.67
Rot. Bonds7

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride (PubChem CID 73356785) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride
PubChem CID73356785
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride
SMILESCOc1ccc2ccoc2c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIInChI=1S/C20H21NO5.ClH/c1-22-18-7-6-14-8-10-23-19(14)20(18)24-11-9-21-12-15-13-25-16-4-2-3-5-17(16)26-15;/h2-8,10,15,21H,9,11-13H2,1H3;1H/t15-;/m0./s1
InChIKeyHLAXELILYCMGLF-RSAXXLAASA-N
XLogP3.67
TPSA62.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride (CID 73356785) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride is COc1ccc2ccoc2c1OCCNC[C@H]1COc2ccccc2O1.Cl.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride?
The InChIKey is HLAXELILYCMGLF-RSAXXLAASA-N. The full InChI is InChI=1S/C20H21NO5.ClH/c1-22-18-7-6-14-8-10-23-19(14)20(18)24-11-9-21-12-15-13-25-16-4-2-3-5-17(16)26-15;/h2-8,10,15,21H,9,11-13H2,1H3;1H/t15-;/m0./s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride has a molecular weight of 391.85 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride is sourced from PubChem (CID 73356785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).