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

C20H28ClFN2O2+2 — CID 2227355

IUPAC3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium
SMILESCOc1cc(C[NH2+]CCC[NH+](C)C)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C20H26ClFN2O2/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/p+2
InChIKeyISJAYBNGYSGENB-UHFFFAOYSA-P
MW382.91 g/mol
LogP1.66
Rot. Bonds10

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

3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium (PubChem CID 2227355) has the molecular formula C20H28ClFN2O2+2 and a molecular weight of 382.91 g/mol. Its IUPAC name is 3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium
PubChem CID2227355
Molecular FormulaC20H28ClFN2O2+2
Molecular Weight382.91 g/mol
Exact Mass382.18
IUPAC Name3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium
SMILESCOc1cc(C[NH2+]CCC[NH+](C)C)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C20H26ClFN2O2/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/p+2
InChIKeyISJAYBNGYSGENB-UHFFFAOYSA-P
XLogP1.66
TPSA39.51 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 51.66
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 dichloride
CID 44666640
4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27013344
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
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]prop-2-en-1-amine;hydrochloride
CID 17294024
2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene
CID 102616583
2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17294318
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?
The IUPAC name of 3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium (CID 2227355) is 3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium.
What is the SMILES notation for 3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium?
The canonical SMILES for 3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium is COc1cc(C[NH2+]CCC[NH+](C)C)ccc1OCc1ccc(F)cc1Cl.
What is the InChIKey of 3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium?
The InChIKey is ISJAYBNGYSGENB-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H26ClFN2O2/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/p+2.
What are the key properties of 3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium?
3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium has a molecular weight of 382.91 g/mol, XLogP of 1.66, 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 is sourced from PubChem (CID 2227355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).