1,1-diethyl-3-phenylmethoxyazetidin-1-ium chloride

C14H22ClNO — CID 10912129

IUPAC1,1-diethyl-3-phenylmethoxyazetidin-1-ium chloride
SMILESCC[N+]1(CC)CC(OCc2ccccc2)C1.[Cl-]
InChIInChI=1S/C14H22NO.ClH/c1-3-15(4-2)10-14(11-15)16-12-13-8-6-5-7-9-13;/h5-9,14H,3-4,10-12H2,1-2H3;1H/q+1;/p-1
InChIKeyLIQRYQTVPYVPKL-UHFFFAOYSA-M
MW255.79 g/mol
LogP-0.55
Rot. Bonds5

About 1,1-diethyl-3-phenylmethoxyazetidin-1-ium chloride

1,1-diethyl-3-phenylmethoxyazetidin-1-ium chloride (PubChem CID 10912129) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 1,1-diethyl-3-phenylmethoxyazetidin-1-ium chloride.

Molecular Properties

Compound Name1,1-diethyl-3-phenylmethoxyazetidin-1-ium chloride
PubChem CID10912129
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name1,1-diethyl-3-phenylmethoxyazetidin-1-ium chloride
SMILESCC[N+]1(CC)CC(OCc2ccccc2)C1.[Cl-]
InChIInChI=1S/C14H22NO.ClH/c1-3-15(4-2)10-14(11-15)16-12-13-8-6-5-7-9-13;/h5-9,14H,3-4,10-12H2,1-2H3;1H/q+1;/p-1
InChIKeyLIQRYQTVPYVPKL-UHFFFAOYSA-M
XLogP-0.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
azane;cyclopentyloxymethylbenzene
CID 69411306
(4-propylcyclohexyl)oxymethylbenzene
CID 147199890
(3-chlorocyclobutyl)oxymethylbenzene
CID 66344030
(2R,4R)-2-ethyl-4-phenylmethoxypyrrolidine
CID 71204325
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
(3-phenylmethoxycyclobutyl) ethanesulfonate
CID 87670709
3-phenylmethoxycyclobutane-1,1-diol
CID 170382479
4-phenylmethoxyoxane
CID 66554133
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
(2S,4S)-2-methyl-4-phenylmethoxyoxolane
CID 25180326

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-phenylmethoxyazetidin-1-ium chloride?
The IUPAC name of 1,1-diethyl-3-phenylmethoxyazetidin-1-ium chloride (CID 10912129) is 1,1-diethyl-3-phenylmethoxyazetidin-1-ium chloride.
What is the SMILES notation for 1,1-diethyl-3-phenylmethoxyazetidin-1-ium chloride?
The canonical SMILES for 1,1-diethyl-3-phenylmethoxyazetidin-1-ium chloride is CC[N+]1(CC)CC(OCc2ccccc2)C1.[Cl-].
What is the InChIKey of 1,1-diethyl-3-phenylmethoxyazetidin-1-ium chloride?
The InChIKey is LIQRYQTVPYVPKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22NO.ClH/c1-3-15(4-2)10-14(11-15)16-12-13-8-6-5-7-9-13;/h5-9,14H,3-4,10-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,1-diethyl-3-phenylmethoxyazetidin-1-ium chloride?
1,1-diethyl-3-phenylmethoxyazetidin-1-ium chloride has a molecular weight of 255.79 g/mol, XLogP of -0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-phenylmethoxyazetidin-1-ium chloride is sourced from PubChem (CID 10912129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).