benzyl-dimethyl-(2-phenoxyethoxy)azanium

C17H22NO2+ — CID 57466456

IUPACbenzyl-dimethyl-(2-phenoxyethoxy)azanium
SMILESC[N+](C)(Cc1ccccc1)OCCOc1ccccc1
InChIInChI=1S/C17H22NO2/c1-18(2,15-16-9-5-3-6-10-16)20-14-13-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1
InChIKeyNNKGXHPLYHXJQU-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.27
Rot. Bonds7

About benzyl-dimethyl-(2-phenoxyethoxy)azanium

benzyl-dimethyl-(2-phenoxyethoxy)azanium (PubChem CID 57466456) has the molecular formula C17H22NO2+ and a molecular weight of 272.37 g/mol. Its IUPAC name is benzyl-dimethyl-(2-phenoxyethoxy)azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-(2-phenoxyethoxy)azanium
PubChem CID57466456
Molecular FormulaC17H22NO2+
Molecular Weight272.37 g/mol
Exact Mass272.16
IUPAC Namebenzyl-dimethyl-(2-phenoxyethoxy)azanium
SMILESC[N+](C)(Cc1ccccc1)OCCOc1ccccc1
InChIInChI=1S/C17H22NO2/c1-18(2,15-16-9-5-3-6-10-16)20-14-13-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1
InChIKeyNNKGXHPLYHXJQU-UHFFFAOYSA-N
XLogP3.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium
CID 87334529
benzyl-[2-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]-dimethylazanium
CID 88512013
benzyl-dimethyl-[2-[2-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium
CID 87816829
2-phenoxyethylmercury
CID 163598363
benzyl-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium
CID 154393263
CID 58544227
CID 58544227
benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride
CID 161190016
1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
CID 19980783
(2,2-dimethyl-4-phenoxybutyl)benzene
CID 145278687
N-(2-phenoxyethoxy)methanamine
CID 117126931
benzyl-(3,3-dimethyl-2-phenoxyoctoxy)-dimethylazanium chloride
CID 88620305
benzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride
CID 141051108

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-(2-phenoxyethoxy)azanium?
The IUPAC name of benzyl-dimethyl-(2-phenoxyethoxy)azanium (CID 57466456) is benzyl-dimethyl-(2-phenoxyethoxy)azanium.
What is the SMILES notation for benzyl-dimethyl-(2-phenoxyethoxy)azanium?
The canonical SMILES for benzyl-dimethyl-(2-phenoxyethoxy)azanium is C[N+](C)(Cc1ccccc1)OCCOc1ccccc1.
What is the InChIKey of benzyl-dimethyl-(2-phenoxyethoxy)azanium?
The InChIKey is NNKGXHPLYHXJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO2/c1-18(2,15-16-9-5-3-6-10-16)20-14-13-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1.
What are the key properties of benzyl-dimethyl-(2-phenoxyethoxy)azanium?
benzyl-dimethyl-(2-phenoxyethoxy)azanium has a molecular weight of 272.37 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-(2-phenoxyethoxy)azanium is sourced from PubChem (CID 57466456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).