2-[benzyl(methyl)amino]ethoxy-[(3-fluorophenyl)methyl]-dimethylazanium

C19H26FN2O+ — CID 57293424

IUPAC2-[benzyl(methyl)amino]ethoxy-[(3-fluorophenyl)methyl]-dimethylazanium
SMILESCN(CCO[N+](C)(C)Cc1cccc(F)c1)Cc1ccccc1
InChIInChI=1S/C19H26FN2O/c1-21(15-17-8-5-4-6-9-17)12-13-23-22(2,3)16-18-10-7-11-19(20)14-18/h4-11,14H,12-13,15-16H2,1-3H3/q+1
InChIKeyNOPLUHHCCATMHF-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.47
Rot. Bonds8

About 2-[benzyl(methyl)amino]ethoxy-[(3-fluorophenyl)methyl]-dimethylazanium

2-[benzyl(methyl)amino]ethoxy-[(3-fluorophenyl)methyl]-dimethylazanium (PubChem CID 57293424) has the molecular formula C19H26FN2O+ and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]ethoxy-[(3-fluorophenyl)methyl]-dimethylazanium.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]ethoxy-[(3-fluorophenyl)methyl]-dimethylazanium
PubChem CID57293424
Molecular FormulaC19H26FN2O+
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name2-[benzyl(methyl)amino]ethoxy-[(3-fluorophenyl)methyl]-dimethylazanium
SMILESCN(CCO[N+](C)(C)Cc1cccc(F)c1)Cc1ccccc1
InChIInChI=1S/C19H26FN2O/c1-21(15-17-8-5-4-6-9-17)12-13-23-22(2,3)16-18-10-7-11-19(20)14-18/h4-11,14H,12-13,15-16H2,1-3H3/q+1
InChIKeyNOPLUHHCCATMHF-UHFFFAOYSA-N
XLogP3.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]ethoxy-[(3-fluorophenyl)methyl]-dimethylazanium?
The IUPAC name of 2-[benzyl(methyl)amino]ethoxy-[(3-fluorophenyl)methyl]-dimethylazanium (CID 57293424) is 2-[benzyl(methyl)amino]ethoxy-[(3-fluorophenyl)methyl]-dimethylazanium.
What is the SMILES notation for 2-[benzyl(methyl)amino]ethoxy-[(3-fluorophenyl)methyl]-dimethylazanium?
The canonical SMILES for 2-[benzyl(methyl)amino]ethoxy-[(3-fluorophenyl)methyl]-dimethylazanium is CN(CCO[N+](C)(C)Cc1cccc(F)c1)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(methyl)amino]ethoxy-[(3-fluorophenyl)methyl]-dimethylazanium?
The InChIKey is NOPLUHHCCATMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN2O/c1-21(15-17-8-5-4-6-9-17)12-13-23-22(2,3)16-18-10-7-11-19(20)14-18/h4-11,14H,12-13,15-16H2,1-3H3/q+1.
What are the key properties of 2-[benzyl(methyl)amino]ethoxy-[(3-fluorophenyl)methyl]-dimethylazanium?
2-[benzyl(methyl)amino]ethoxy-[(3-fluorophenyl)methyl]-dimethylazanium has a molecular weight of 317.43 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]ethoxy-[(3-fluorophenyl)methyl]-dimethylazanium is sourced from PubChem (CID 57293424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).