4-(2-benzylphenoxy)-1,1-dimethylpiperidin-1-ium

C20H26NO+ — CID 134145957

IUPAC4-(2-benzylphenoxy)-1,1-dimethylpiperidin-1-ium
SMILESC[N+]1(C)CCC(Oc2ccccc2Cc2ccccc2)CC1
InChIInChI=1S/C20H26NO/c1-21(2)14-12-19(13-15-21)22-20-11-7-6-10-18(20)16-17-8-4-3-5-9-17/h3-11,19H,12-16H2,1-2H3/q+1
InChIKeyGNOLTODBMIBGTO-UHFFFAOYSA-N
MW296.43 g/mol
LogP3.89
Rot. Bonds4

About 4-(2-benzylphenoxy)-1,1-dimethylpiperidin-1-ium

4-(2-benzylphenoxy)-1,1-dimethylpiperidin-1-ium (PubChem CID 134145957) has the molecular formula C20H26NO+ and a molecular weight of 296.43 g/mol. Its IUPAC name is 4-(2-benzylphenoxy)-1,1-dimethylpiperidin-1-ium.

Molecular Properties

Compound Name4-(2-benzylphenoxy)-1,1-dimethylpiperidin-1-ium
PubChem CID134145957
Molecular FormulaC20H26NO+
Molecular Weight296.43 g/mol
Exact Mass296.20
IUPAC Name4-(2-benzylphenoxy)-1,1-dimethylpiperidin-1-ium
SMILESC[N+]1(C)CCC(Oc2ccccc2Cc2ccccc2)CC1
InChIInChI=1S/C20H26NO/c1-21(2)14-12-19(13-15-21)22-20-11-7-6-10-18(20)16-17-8-4-3-5-9-17/h3-11,19H,12-16H2,1-2H3/q+1
InChIKeyGNOLTODBMIBGTO-UHFFFAOYSA-N
XLogP3.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.89
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

(3S)-3-(2-benzylphenoxy)pyrrolidine
CID 26192029
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1-(bromomethyl)-2-(4-methylcyclohexyl)oxybenzene
CID 64747332
(2-benzylphenyl) formate
CID 146231957
1-benzyl-2-phenoxybenzene;phosphane
CID 174871749
1-(2-cyclohexyloxyphenyl)butan-2-amine
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methyl (2S)-1-[2-[(3S)-3-(2-benzylphenoxy)pyrrolidin-1-yl]acetyl]pyrrolidine-2-carboxylate
CID 175301019
N-[(2-cyclopentyloxyphenyl)methyl]aniline
CID 39366714
[2-(4-ethylcyclohexyl)oxyphenyl]methanamine
CID 19627431
5-(2-benzylphenoxy)-N-methylpentan-1-amine
CID 12660345
bis(2-benzylphenoxy)-fluorophosphane
CID 54155008

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylphenoxy)-1,1-dimethylpiperidin-1-ium?
The IUPAC name of 4-(2-benzylphenoxy)-1,1-dimethylpiperidin-1-ium (CID 134145957) is 4-(2-benzylphenoxy)-1,1-dimethylpiperidin-1-ium.
What is the SMILES notation for 4-(2-benzylphenoxy)-1,1-dimethylpiperidin-1-ium?
The canonical SMILES for 4-(2-benzylphenoxy)-1,1-dimethylpiperidin-1-ium is C[N+]1(C)CCC(Oc2ccccc2Cc2ccccc2)CC1.
What is the InChIKey of 4-(2-benzylphenoxy)-1,1-dimethylpiperidin-1-ium?
The InChIKey is GNOLTODBMIBGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO/c1-21(2)14-12-19(13-15-21)22-20-11-7-6-10-18(20)16-17-8-4-3-5-9-17/h3-11,19H,12-16H2,1-2H3/q+1.
What are the key properties of 4-(2-benzylphenoxy)-1,1-dimethylpiperidin-1-ium?
4-(2-benzylphenoxy)-1,1-dimethylpiperidin-1-ium has a molecular weight of 296.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylphenoxy)-1,1-dimethylpiperidin-1-ium is sourced from PubChem (CID 134145957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).