[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]ethyl]-dimethylazanium

C20H25ClFN2O2+ — CID 135598140

IUPAC[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]ethyl]-dimethylazanium
SMILESCCCOc1ccc(/C=N/C[C@@H](c2c(F)cccc2Cl)[NH+](C)C)c(O)c1
InChIInChI=1S/C20H24ClFN2O2/c1-4-10-26-15-9-8-14(19(25)11-15)12-23-13-18(24(2)3)20-16(21)6-5-7-17(20)22/h5-9,11-12,18,25H,4,10,13H2,1-3H3/p+1/b23-12+/t18-/m0/s1
InChIKeyVXYYCDCWDPKRBQ-KCDOPAPYSA-O
MW379.88 g/mol
LogP3.28
Rot. Bonds8

About [(1R)-1-(2-chloro-6-fluorophenyl)-2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]ethyl]-dimethylazanium

[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]ethyl]-dimethylazanium (PubChem CID 135598140) has the molecular formula C20H25ClFN2O2+ and a molecular weight of 379.88 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-6-fluorophenyl)-2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]ethyl]-dimethylazanium
PubChem CID135598140
Molecular FormulaC20H25ClFN2O2+
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Name[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]ethyl]-dimethylazanium
SMILESCCCOc1ccc(/C=N/C[C@@H](c2c(F)cccc2Cl)[NH+](C)C)c(O)c1
InChIInChI=1S/C20H24ClFN2O2/c1-4-10-26-15-9-8-14(19(25)11-15)12-23-13-18(24(2)3)20-16(21)6-5-7-17(20)22/h5-9,11-12,18,25H,4,10,13H2,1-3H3/p+1/b23-12+/t18-/m0/s1
InChIKeyVXYYCDCWDPKRBQ-KCDOPAPYSA-O
XLogP3.28
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-5-propoxyphenol
CID 135596420
2-[[(1R)-1-phenylethyl]iminomethyl]-5-propoxyphenol
CID 135682513
2-[(3-fluoro-4-methylphenyl)iminomethyl]-5-propoxyphenol
CID 135720913
2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]guanidine
CID 2387794
5-nonadecoxy-2-(octadecyliminomethyl)phenol
CID 136694995
2-[10-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]decyliminomethyl]-5-octadecoxyphenol
CID 136826625
5-hexoxy-2-(hexyliminomethyl)phenol
CID 136673235
2-(octadecyliminomethyl)-5-undecoxyphenol
CID 136694989
2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]-5-propoxyphenol
CID 135571924
2-[[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-5-propoxyphenol
CID 4662927
5-dodecoxy-2-(2-phenylethyliminomethyl)phenol
CID 139071672
(2-chloro-6-fluorophenyl)-(2-propoxyphenyl)methanol
CID 104658590

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-6-fluorophenyl)-2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-(2-chloro-6-fluorophenyl)-2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]ethyl]-dimethylazanium (CID 135598140) is [(1R)-1-(2-chloro-6-fluorophenyl)-2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-(2-chloro-6-fluorophenyl)-2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-(2-chloro-6-fluorophenyl)-2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]ethyl]-dimethylazanium is CCCOc1ccc(/C=N/C[C@@H](c2c(F)cccc2Cl)[NH+](C)C)c(O)c1.
What is the InChIKey of [(1R)-1-(2-chloro-6-fluorophenyl)-2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]ethyl]-dimethylazanium?
The InChIKey is VXYYCDCWDPKRBQ-KCDOPAPYSA-O. The full InChI is InChI=1S/C20H24ClFN2O2/c1-4-10-26-15-9-8-14(19(25)11-15)12-23-13-18(24(2)3)20-16(21)6-5-7-17(20)22/h5-9,11-12,18,25H,4,10,13H2,1-3H3/p+1/b23-12+/t18-/m0/s1.
What are the key properties of [(1R)-1-(2-chloro-6-fluorophenyl)-2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]ethyl]-dimethylazanium?
[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]ethyl]-dimethylazanium has a molecular weight of 379.88 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-6-fluorophenyl)-2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]ethyl]-dimethylazanium is sourced from PubChem (CID 135598140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).