3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium dichloride

C20H28Cl3FN2O2 — CID 44666640

IUPAC3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium dichloride
SMILESCOc1cc(C[NH2+]CCC[NH+](C)C)ccc1OCc1ccc(F)cc1Cl.[Cl-].[Cl-]
InChIInChI=1S/C20H26ClFN2O2.2ClH/c1-24(2)10-4-9-23-13-15-5-8-19(20(11-15)25-3)26-14-16-6-7-17(22)12-18(16)21;;/h5-8,11-12,23H,4,9-10,13-14H2,1-3H3;2*1H
InChIKeyLDRFETYMSVLMNL-UHFFFAOYSA-N
MW453.81 g/mol
LogP-4.33
Rot. Bonds10

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

3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium dichloride (PubChem CID 44666640) has the molecular formula C20H28Cl3FN2O2 and a molecular weight of 453.81 g/mol. Its IUPAC name is 3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium dichloride.

Molecular Properties

Compound Name3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium dichloride
PubChem CID44666640
Molecular FormulaC20H28Cl3FN2O2
Molecular Weight453.81 g/mol
Exact Mass452.12
IUPAC Name3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium dichloride
SMILESCOc1cc(C[NH2+]CCC[NH+](C)C)ccc1OCc1ccc(F)cc1Cl.[Cl-].[Cl-]
InChIInChI=1S/C20H26ClFN2O2.2ClH/c1-24(2)10-4-9-23-13-15-5-8-19(20(11-15)25-3)26-14-16-6-7-17(22)12-18(16)21;;/h5-8,11-12,23H,4,9-10,13-14H2,1-3H3;2*1H
InChIKeyLDRFETYMSVLMNL-UHFFFAOYSA-N
XLogP-4.33
TPSA39.51 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.81
LogP ≤ 5-4.33
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-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium
CID 2227355
4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27013344
2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride
CID 44665781
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 4719461
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17293721
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine
CID 4719476
(2R)-1-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-2-ol
CID 51435290
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17294375
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294024
2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene
CID 102616583
[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[3-(methylazaniumyl)propyl]azanium dichloride
CID 44666467
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 4719716

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium dichloride?
The IUPAC name of 3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium dichloride (CID 44666640) is 3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium dichloride.
What is the SMILES notation for 3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium dichloride?
The canonical SMILES for 3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium dichloride is COc1cc(C[NH2+]CCC[NH+](C)C)ccc1OCc1ccc(F)cc1Cl.[Cl-].[Cl-].
What is the InChIKey of 3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium dichloride?
The InChIKey is LDRFETYMSVLMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN2O2.2ClH/c1-24(2)10-4-9-23-13-15-5-8-19(20(11-15)25-3)26-14-16-6-7-17(22)12-18(16)21;;/h5-8,11-12,23H,4,9-10,13-14H2,1-3H3;2*1H.
What are the key properties of 3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium dichloride?
3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium dichloride has a molecular weight of 453.81 g/mol, XLogP of -4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium dichloride is sourced from PubChem (CID 44666640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).