N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride

C24H26ClNO4 — CID 11994668

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride
SMILESCOc1ccc(-c2ccccc2)cc1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIInChI=1S/C24H25NO4.ClH/c1-26-21-12-11-19(18-7-3-2-4-8-18)15-24(21)27-14-13-25-16-20-17-28-22-9-5-6-10-23(22)29-20;/h2-12,15,20,25H,13-14,16-17H2,1H3;1H/t20-;/m1./s1
InChIKeyJHHAAVCPJVMVLF-VEIFNGETSA-N
MW427.93 g/mol
LogP4.59
Rot. Bonds8

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride (PubChem CID 11994668) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride
PubChem CID11994668
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride
SMILESCOc1ccc(-c2ccccc2)cc1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIInChI=1S/C24H25NO4.ClH/c1-26-21-12-11-19(18-7-3-2-4-8-18)15-24(21)27-14-13-25-16-20-17-28-22-9-5-6-10-23(22)29-20;/h2-12,15,20,25H,13-14,16-17H2,1H3;1H/t20-;/m1./s1
InChIKeyJHHAAVCPJVMVLF-VEIFNGETSA-N
XLogP4.59
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride with MolForge

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-4-phenylphenoxy)ethanamine;hydrochloride
CID 11994670
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride
CID 71817546
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine
CID 11994797
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]methanamine;hydrochloride
CID 75365390
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride
CID 53351720
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157
2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride
CID 71533073
3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine
CID 59144851
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride
CID 139774391
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]acetamide
CID 26348552

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride (CID 11994668) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride is COc1ccc(-c2ccccc2)cc1OCCNC[C@@H]1COc2ccccc2O1.Cl.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride?
The InChIKey is JHHAAVCPJVMVLF-VEIFNGETSA-N. The full InChI is InChI=1S/C24H25NO4.ClH/c1-26-21-12-11-19(18-7-3-2-4-8-18)15-24(21)27-14-13-25-16-20-17-28-22-9-5-6-10-23(22)29-20;/h2-12,15,20,25H,13-14,16-17H2,1H3;1H/t20-;/m1./s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride has a molecular weight of 427.93 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride is sourced from PubChem (CID 11994668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).