ethyl-[3-hydroxy-3-methyl-2-(phenoxymethyl)butyl]-oxoazanium

C14H22NO3+ — CID 123577334

IUPACethyl-[3-hydroxy-3-methyl-2-(phenoxymethyl)butyl]-oxoazanium
SMILESCC[N+](=O)CC(COc1ccccc1)C(C)(C)O
InChIInChI=1S/C14H22NO3/c1-4-15(17)10-12(14(2,3)16)11-18-13-8-6-5-7-9-13/h5-9,12,16H,4,10-11H2,1-3H3/q+1
InChIKeyVIHJXPSPSAYMTQ-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.25
Rot. Bonds7

About ethyl-[3-hydroxy-3-methyl-2-(phenoxymethyl)butyl]-oxoazanium

ethyl-[3-hydroxy-3-methyl-2-(phenoxymethyl)butyl]-oxoazanium (PubChem CID 123577334) has the molecular formula C14H22NO3+ and a molecular weight of 252.33 g/mol. Its IUPAC name is ethyl-[3-hydroxy-3-methyl-2-(phenoxymethyl)butyl]-oxoazanium.

Molecular Properties

Compound Nameethyl-[3-hydroxy-3-methyl-2-(phenoxymethyl)butyl]-oxoazanium
PubChem CID123577334
Molecular FormulaC14H22NO3+
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Nameethyl-[3-hydroxy-3-methyl-2-(phenoxymethyl)butyl]-oxoazanium
SMILESCC[N+](=O)CC(COc1ccccc1)C(C)(C)O
InChIInChI=1S/C14H22NO3/c1-4-15(17)10-12(14(2,3)16)11-18-13-8-6-5-7-9-13/h5-9,12,16H,4,10-11H2,1-3H3/q+1
InChIKeyVIHJXPSPSAYMTQ-UHFFFAOYSA-N
XLogP2.25
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate
CID 57322373
3,3-dimethyl-1-phenoxybutan-2-ol;ethane
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acetic acid;1-phenoxypropan-2-ol
CID 68567525
3-nitro-4-phenoxybutan-2-ol
CID 91179947
ethane;1-phenoxypropan-2-ol;propane
CID 90979198
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
2,2-dimethyl-N-[(2S)-1-phenoxypropan-2-yl]propanamide
CID 94625062
tert-butyl (2S)-2-amino-3-phenoxypropanoate
CID 163342114
ethane;1-phenoxypropan-2-ol
CID 90926921
2-hydroxy-3-phenoxypropanoic acid
CID 67592895
1-(3-methylpentan-3-ylamino)-3-phenoxypropan-2-ol
CID 113253719
2,3-dimethyl-1-phenoxybutan-2-ol
CID 114447731

Frequently Asked Questions

What is the IUPAC name of ethyl-[3-hydroxy-3-methyl-2-(phenoxymethyl)butyl]-oxoazanium?
The IUPAC name of ethyl-[3-hydroxy-3-methyl-2-(phenoxymethyl)butyl]-oxoazanium (CID 123577334) is ethyl-[3-hydroxy-3-methyl-2-(phenoxymethyl)butyl]-oxoazanium.
What is the SMILES notation for ethyl-[3-hydroxy-3-methyl-2-(phenoxymethyl)butyl]-oxoazanium?
The canonical SMILES for ethyl-[3-hydroxy-3-methyl-2-(phenoxymethyl)butyl]-oxoazanium is CC[N+](=O)CC(COc1ccccc1)C(C)(C)O.
What is the InChIKey of ethyl-[3-hydroxy-3-methyl-2-(phenoxymethyl)butyl]-oxoazanium?
The InChIKey is VIHJXPSPSAYMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO3/c1-4-15(17)10-12(14(2,3)16)11-18-13-8-6-5-7-9-13/h5-9,12,16H,4,10-11H2,1-3H3/q+1.
What are the key properties of ethyl-[3-hydroxy-3-methyl-2-(phenoxymethyl)butyl]-oxoazanium?
ethyl-[3-hydroxy-3-methyl-2-(phenoxymethyl)butyl]-oxoazanium has a molecular weight of 252.33 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[3-hydroxy-3-methyl-2-(phenoxymethyl)butyl]-oxoazanium is sourced from PubChem (CID 123577334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).