[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium

C14H24NO2+ — CID 6940355

IUPAC[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium
SMILESCCc1ccc(OC[C@@H](O)C[N+](C)(C)C)cc1
InChIInChI=1S/C14H24NO2/c1-5-12-6-8-14(9-7-12)17-11-13(16)10-15(2,3)4/h6-9,13,16H,5,10-11H2,1-4H3/q+1/t13-/m0/s1
InChIKeyKXORFLXWDMNCPB-ZDUSSCGKSA-N
MW238.35 g/mol
LogP1.69
Rot. Bonds6

About [(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium

[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium (PubChem CID 6940355) has the molecular formula C14H24NO2+ and a molecular weight of 238.35 g/mol. Its IUPAC name is [(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium
PubChem CID6940355
Molecular FormulaC14H24NO2+
Molecular Weight238.35 g/mol
Exact Mass238.18
IUPAC Name[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium
SMILESCCc1ccc(OC[C@@H](O)C[N+](C)(C)C)cc1
InChIInChI=1S/C14H24NO2/c1-5-12-6-8-14(9-7-12)17-11-13(16)10-15(2,3)4/h6-9,13,16H,5,10-11H2,1-4H3/q+1/t13-/m0/s1
InChIKeyKXORFLXWDMNCPB-ZDUSSCGKSA-N
XLogP1.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 51.69
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

[3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 66955250
1-(4-ethylphenoxy)-3-(methylamino)propan-2-ol
CID 43188012
[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium
CID 51859248
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
1-cyclopentyl-3-(4-ethylphenoxy)propan-2-ol
CID 103160577
N-[4-[3-(4-ethylphenoxy)-2-hydroxypropoxy]phenyl]acetamide
CID 42958085
1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol
CID 59871731
(2S,3S)-3-bromo-1-(4-ethylphenoxy)butan-2-ol
CID 131857038
1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 4743198
1-(4-ethylphenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909876
1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol
CID 111336525

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium (CID 6940355) is [(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium is CCc1ccc(OC[C@@H](O)C[N+](C)(C)C)cc1.
What is the InChIKey of [(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium?
The InChIKey is KXORFLXWDMNCPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H24NO2/c1-5-12-6-8-14(9-7-12)17-11-13(16)10-15(2,3)4/h6-9,13,16H,5,10-11H2,1-4H3/q+1/t13-/m0/s1.
What are the key properties of [(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium?
[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium has a molecular weight of 238.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 6940355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).