[ethoxy(phenyl)methyl]-ethyl-dimethylazanium

C13H22NO+ — CID 87407327

IUPAC[ethoxy(phenyl)methyl]-ethyl-dimethylazanium
SMILESCCOC(c1ccccc1)[N+](C)(C)CC
InChIInChI=1S/C13H22NO/c1-5-14(3,4)13(15-6-2)12-10-8-7-9-11-12/h7-11,13H,5-6H2,1-4H3/q+1
InChIKeyKRUUXZPOFLKYKX-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.82
Rot. Bonds5

About [ethoxy(phenyl)methyl]-ethyl-dimethylazanium

[ethoxy(phenyl)methyl]-ethyl-dimethylazanium (PubChem CID 87407327) has the molecular formula C13H22NO+ and a molecular weight of 208.32 g/mol. Its IUPAC name is [ethoxy(phenyl)methyl]-ethyl-dimethylazanium.

Molecular Properties

Compound Name[ethoxy(phenyl)methyl]-ethyl-dimethylazanium
PubChem CID87407327
Molecular FormulaC13H22NO+
Molecular Weight208.32 g/mol
Exact Mass208.17
IUPAC Name[ethoxy(phenyl)methyl]-ethyl-dimethylazanium
SMILESCCOC(c1ccccc1)[N+](C)(C)CC
InChIInChI=1S/C13H22NO/c1-5-14(3,4)13(15-6-2)12-10-8-7-9-11-12/h7-11,13H,5-6H2,1-4H3/q+1
InChIKeyKRUUXZPOFLKYKX-UHFFFAOYSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [ethoxy(phenyl)methyl]-ethyl-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate
CID 87575810
ethyl-dimethyl-[pentoxy(phenyl)methyl]azanium chloride
CID 174465903
chloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium
CID 158829603
ethyl-dimethyl-(1-phenylprop-2-enyl)azanium
CID 22066560
[ethoxy(2-ethoxyethoxy)methyl]benzene
CID 139725273
1,2-diphenylethyl-ethyl-dimethylazanium chloride
CID 175355972
2-ethoxy-2-phenylethanethiol
CID 151400804
(1R)-2,2-diethoxy-1-phenylethanol
CID 24856463
[(1S,2S)-1-ethoxy-2-methoxy-2-phenylethyl]benzene
CID 143834566
(2-ethoxy-1-phenylbutyl)benzene
CID 15499938
(2R)-2-ethoxy-2-phenylethanol
CID 10654619
(1-bromo-2,2-diethoxyethyl)benzene
CID 14140193

Frequently Asked Questions

What is the IUPAC name of [ethoxy(phenyl)methyl]-ethyl-dimethylazanium?
The IUPAC name of [ethoxy(phenyl)methyl]-ethyl-dimethylazanium (CID 87407327) is [ethoxy(phenyl)methyl]-ethyl-dimethylazanium.
What is the SMILES notation for [ethoxy(phenyl)methyl]-ethyl-dimethylazanium?
The canonical SMILES for [ethoxy(phenyl)methyl]-ethyl-dimethylazanium is CCOC(c1ccccc1)[N+](C)(C)CC.
What is the InChIKey of [ethoxy(phenyl)methyl]-ethyl-dimethylazanium?
The InChIKey is KRUUXZPOFLKYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO/c1-5-14(3,4)13(15-6-2)12-10-8-7-9-11-12/h7-11,13H,5-6H2,1-4H3/q+1.
What are the key properties of [ethoxy(phenyl)methyl]-ethyl-dimethylazanium?
[ethoxy(phenyl)methyl]-ethyl-dimethylazanium has a molecular weight of 208.32 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxy(phenyl)methyl]-ethyl-dimethylazanium is sourced from PubChem (CID 87407327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).