[2-hydroxy-1-(2-phenylethoxy)propyl]-trimethylazanium chloride

C14H24ClNO2 — CID 66978062

IUPAC[2-hydroxy-1-(2-phenylethoxy)propyl]-trimethylazanium chloride
SMILESCC(O)C(OCCc1ccccc1)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C14H24NO2.ClH/c1-12(16)14(15(2,3)4)17-11-10-13-8-6-5-7-9-13;/h5-9,12,14,16H,10-11H2,1-4H3;1H/q+1;/p-1
InChIKeyGPHNPXXVSQHNPT-UHFFFAOYSA-M
MW273.80 g/mol
LogP-1.34
Rot. Bonds6

About [2-hydroxy-1-(2-phenylethoxy)propyl]-trimethylazanium chloride

[2-hydroxy-1-(2-phenylethoxy)propyl]-trimethylazanium chloride (PubChem CID 66978062) has the molecular formula C14H24ClNO2 and a molecular weight of 273.80 g/mol. Its IUPAC name is [2-hydroxy-1-(2-phenylethoxy)propyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-hydroxy-1-(2-phenylethoxy)propyl]-trimethylazanium chloride
PubChem CID66978062
Molecular FormulaC14H24ClNO2
Molecular Weight273.80 g/mol
Exact Mass273.15
IUPAC Name[2-hydroxy-1-(2-phenylethoxy)propyl]-trimethylazanium chloride
SMILESCC(O)C(OCCc1ccccc1)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C14H24NO2.ClH/c1-12(16)14(15(2,3)4)17-11-10-13-8-6-5-7-9-13;/h5-9,12,14,16H,10-11H2,1-4H3;1H/q+1;/p-1
InChIKeyGPHNPXXVSQHNPT-UHFFFAOYSA-M
XLogP-1.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.80
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-phenylethoxy)propane-1,2-diol
CID 140994820
2-[1-[1-(2-phenylethoxy)ethoxy]ethoxy]ethylbenzene
CID 68855173
1-(2-phenylethoxy)butane-2,3-diol
CID 175116942
3-(2-phenylethoxy)butanoic acid
CID 43536152
butane-2,3-diol;2-phenylethanol
CID 175116943
N,3-dimethyl-2-(2-phenylethoxy)butan-1-amine
CID 115001394
4-(3-phenylpropoxy)pentan-2-ol
CID 64720180
(1S)-1-[2-(2-phenylethoxy)phenyl]ethanol
CID 78931363
2-methoxyethylbenzene
CID 19089
3-methyl-2-(2-phenylethoxy)-N-propan-2-ylbutan-1-amine
CID 115003011
benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride
CID 174737498
3-methyl-6-phenylhexan-2-ol
CID 54498182

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-1-(2-phenylethoxy)propyl]-trimethylazanium chloride?
The IUPAC name of [2-hydroxy-1-(2-phenylethoxy)propyl]-trimethylazanium chloride (CID 66978062) is [2-hydroxy-1-(2-phenylethoxy)propyl]-trimethylazanium chloride.
What is the SMILES notation for [2-hydroxy-1-(2-phenylethoxy)propyl]-trimethylazanium chloride?
The canonical SMILES for [2-hydroxy-1-(2-phenylethoxy)propyl]-trimethylazanium chloride is CC(O)C(OCCc1ccccc1)[N+](C)(C)C.[Cl-].
What is the InChIKey of [2-hydroxy-1-(2-phenylethoxy)propyl]-trimethylazanium chloride?
The InChIKey is GPHNPXXVSQHNPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H24NO2.ClH/c1-12(16)14(15(2,3)4)17-11-10-13-8-6-5-7-9-13;/h5-9,12,14,16H,10-11H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [2-hydroxy-1-(2-phenylethoxy)propyl]-trimethylazanium chloride?
[2-hydroxy-1-(2-phenylethoxy)propyl]-trimethylazanium chloride has a molecular weight of 273.80 g/mol, XLogP of -1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-1-(2-phenylethoxy)propyl]-trimethylazanium chloride is sourced from PubChem (CID 66978062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).