[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[3-(methylazaniumyl)propyl]azanium dichloride

C19H26Cl3FN2O2 — CID 44666467

IUPAC[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[3-(methylazaniumyl)propyl]azanium dichloride
SMILESC[NH2+]CCC[NH2+]Cc1ccc(OCc2c(F)cccc2Cl)c(OC)c1.[Cl-].[Cl-]
InChIInChI=1S/C19H24ClFN2O2.2ClH/c1-22-9-4-10-23-12-14-7-8-18(19(11-14)24-2)25-13-15-16(20)5-3-6-17(15)21;;/h3,5-8,11,22-23H,4,9-10,12-13H2,1-2H3;2*1H
InChIKeyNRJUQTJKZPATME-UHFFFAOYSA-N
MW439.79 g/mol
LogP-4.28
Rot. Bonds10

About [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[3-(methylazaniumyl)propyl]azanium dichloride

[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[3-(methylazaniumyl)propyl]azanium dichloride (PubChem CID 44666467) has the molecular formula C19H26Cl3FN2O2 and a molecular weight of 439.79 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[3-(methylazaniumyl)propyl]azanium dichloride.

Molecular Properties

Compound Name[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[3-(methylazaniumyl)propyl]azanium dichloride
PubChem CID44666467
Molecular FormulaC19H26Cl3FN2O2
Molecular Weight439.79 g/mol
Exact Mass438.10
IUPAC Name[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[3-(methylazaniumyl)propyl]azanium dichloride
SMILESC[NH2+]CCC[NH2+]Cc1ccc(OCc2c(F)cccc2Cl)c(OC)c1.[Cl-].[Cl-]
InChIInChI=1S/C19H24ClFN2O2.2ClH/c1-22-9-4-10-23-12-14-7-8-18(19(11-14)24-2)25-13-15-16(20)5-3-6-17(15)21;;/h3,5-8,11,22-23H,4,9-10,12-13H2,1-2H3;2*1H
InChIKeyNRJUQTJKZPATME-UHFFFAOYSA-N
XLogP-4.28
TPSA51.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.79
LogP ≤ 5-4.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]propan-1-amine
CID 170878343
[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl-(pyridin-2-ylmethyl)azanium chloride
CID 44664783
1-chloro-2-[[5-(chloromethyl)-2-methoxyphenoxy]methyl]-3-fluorobenzene
CID 61496156
2-amino-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]propan-1-ol
CID 170892579
2-[3-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propylamino]ethanol
CID 17214251
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 17210575
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17294391
4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 4719760
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 4719354
3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyaniline
CID 61496182
3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium dichloride
CID 44666640
4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725576

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[3-(methylazaniumyl)propyl]azanium dichloride?
The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[3-(methylazaniumyl)propyl]azanium dichloride (CID 44666467) is [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[3-(methylazaniumyl)propyl]azanium dichloride.
What is the SMILES notation for [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[3-(methylazaniumyl)propyl]azanium dichloride?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[3-(methylazaniumyl)propyl]azanium dichloride is C[NH2+]CCC[NH2+]Cc1ccc(OCc2c(F)cccc2Cl)c(OC)c1.[Cl-].[Cl-].
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[3-(methylazaniumyl)propyl]azanium dichloride?
The InChIKey is NRJUQTJKZPATME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN2O2.2ClH/c1-22-9-4-10-23-12-14-7-8-18(19(11-14)24-2)25-13-15-16(20)5-3-6-17(15)21;;/h3,5-8,11,22-23H,4,9-10,12-13H2,1-2H3;2*1H.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[3-(methylazaniumyl)propyl]azanium dichloride?
[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[3-(methylazaniumyl)propyl]azanium dichloride has a molecular weight of 439.79 g/mol, XLogP of -4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[3-(methylazaniumyl)propyl]azanium dichloride is sourced from PubChem (CID 44666467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).