N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride

C25H28Cl3NO4 — CID 17293841

IUPACN-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)cc1OC.Cl
InChIInChI=1S/C25H27Cl2NO4.ClH/c1-29-22-9-7-17(13-24(22)30-2)11-12-28-15-18-8-10-23(25(14-18)31-3)32-16-19-20(26)5-4-6-21(19)27;/h4-10,13-14,28H,11-12,15-16H2,1-3H3;1H
InChIKeyYRRVGQLZJLUPGV-UHFFFAOYSA-N
MW512.86 g/mol
LogP6.35
Rot. Bonds11

About N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride

N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride (PubChem CID 17293841) has the molecular formula C25H28Cl3NO4 and a molecular weight of 512.86 g/mol. Its IUPAC name is N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
PubChem CID17293841
Molecular FormulaC25H28Cl3NO4
Molecular Weight512.86 g/mol
Exact Mass511.11
IUPAC NameN-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)cc1OC.Cl
InChIInChI=1S/C25H27Cl2NO4.ClH/c1-29-22-9-7-17(13-24(22)30-2)11-12-28-15-18-8-10-23(25(14-18)31-3)32-16-19-20(26)5-4-6-21(19)27;/h4-10,13-14,28H,11-12,15-16H2,1-3H3;1H
InChIKeyYRRVGQLZJLUPGV-UHFFFAOYSA-N
XLogP6.35
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.86
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208609
N-[(2,6-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290505
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17293956
N'-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215642
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534839
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332696
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531741
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290516
N',N'-dibutyl-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214703
4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 4719664
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289851
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 17210575

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride (CID 17293841) is N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride is COc1ccc(CCNCc2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)cc1OC.Cl.
What is the InChIKey of N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride?
The InChIKey is YRRVGQLZJLUPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2NO4.ClH/c1-29-22-9-7-17(13-24(22)30-2)11-12-28-15-18-8-10-23(25(14-18)31-3)32-16-19-20(26)5-4-6-21(19)27;/h4-10,13-14,28H,11-12,15-16H2,1-3H3;1H.
What are the key properties of N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride?
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride has a molecular weight of 512.86 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 17293841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).