[3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium

C19H26NO2+ — CID 66955250

IUPAC[3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(O)COc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C19H26NO2/c1-20(2,3)14-18(21)15-22-19-11-9-17(10-12-19)13-16-7-5-4-6-8-16/h4-12,18,21H,13-15H2,1-3H3/q+1
InChIKeyWJSLJOKCQFHLNW-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.72
Rot. Bonds7

About [3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium

[3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium (PubChem CID 66955250) has the molecular formula C19H26NO2+ and a molecular weight of 300.42 g/mol. Its IUPAC name is [3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium
PubChem CID66955250
Molecular FormulaC19H26NO2+
Molecular Weight300.42 g/mol
Exact Mass300.20
IUPAC Name[3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(O)COc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C19H26NO2/c1-20(2,3)14-18(21)15-22-19-11-9-17(10-12-19)13-16-7-5-4-6-8-16/h4-12,18,21H,13-15H2,1-3H3/q+1
InChIKeyWJSLJOKCQFHLNW-UHFFFAOYSA-N
XLogP2.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium
CID 51859248
1-(4-benzylphenoxy)-3-(methylamino)propan-2-ol
CID 62274722
[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940355
1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol
CID 59871731
benzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium
CID 91670455
3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol
CID 70897892
(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 34178474
1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
1-fluoro-3-[4-[[4-(2-hydroxypropoxy)phenyl]methyl]phenoxy]propan-2-ol
CID 159194222
3-(4-benzylphenoxy)-2-(methylamino)propanoic acid
CID 62273170
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane
CID 143919870

Frequently Asked Questions

What is the IUPAC name of [3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium (CID 66955250) is [3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium is C[N+](C)(C)CC(O)COc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of [3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium?
The InChIKey is WJSLJOKCQFHLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26NO2/c1-20(2,3)14-18(21)15-22-19-11-9-17(10-12-19)13-16-7-5-4-6-8-16/h4-12,18,21H,13-15H2,1-3H3/q+1.
What are the key properties of [3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium?
[3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium has a molecular weight of 300.42 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 66955250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).