[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium

C14H24NO2+ — CID 6940353

IUPAC[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium
SMILESCc1ccc(C)c(OC[C@@H](O)C[N+](C)(C)C)c1
InChIInChI=1S/C14H24NO2/c1-11-6-7-12(2)14(8-11)17-10-13(16)9-15(3,4)5/h6-8,13,16H,9-10H2,1-5H3/q+1/t13-/m0/s1
InChIKeyPTQZBEFVEPWNKJ-ZDUSSCGKSA-N
MW238.35 g/mol
LogP1.75
Rot. Bonds5

About [(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium

[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium (PubChem CID 6940353) has the molecular formula C14H24NO2+ and a molecular weight of 238.35 g/mol. Its IUPAC name is [(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium
PubChem CID6940353
Molecular FormulaC14H24NO2+
Molecular Weight238.35 g/mol
Exact Mass238.18
IUPAC Name[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium
SMILESCc1ccc(C)c(OC[C@@H](O)C[N+](C)(C)C)c1
InChIInChI=1S/C14H24NO2/c1-11-6-7-12(2)14(8-11)17-10-13(16)9-15(3,4)5/h6-8,13,16H,9-10H2,1-5H3/q+1/t13-/m0/s1
InChIKeyPTQZBEFVEPWNKJ-ZDUSSCGKSA-N
XLogP1.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 51.75
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)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol
CID 101343601
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
3-(2,5-dimethylphenoxy)-2-methylpropan-1-ol
CID 82075966
1-[2,2-difluoroethyl(methyl)amino]-3-(2,5-dimethylphenoxy)propan-2-ol
CID 110936024
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
1-(2,5-dimethylphenoxy)-3-(2-methoxypropylamino)propan-2-ol
CID 102697861
1-(2,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60632864
1-cyclopropyl-2-(2,5-dimethylphenoxy)ethanol
CID 63907048
2-[[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]amino]oxyacetamide
CID 112673832
1-(cyclobutylamino)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 62415346
1-(2,5-dimethylphenoxy)-3-(pyrrol-1-ylamino)propan-2-ol
CID 79100094
1-(2,5-dimethylphenoxy)-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 61463540

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium (CID 6940353) is [(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium is Cc1ccc(C)c(OC[C@@H](O)C[N+](C)(C)C)c1.
What is the InChIKey of [(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium?
The InChIKey is PTQZBEFVEPWNKJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H24NO2/c1-11-6-7-12(2)14(8-11)17-10-13(16)9-15(3,4)5/h6-8,13,16H,9-10H2,1-5H3/q+1/t13-/m0/s1.
What are the key properties of [(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium?
[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium has a molecular weight of 238.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 6940353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).