2-(2,6-dimethoxyphenoxy)ethyl-[(2S)-2-hydroxypropyl]azanium

C13H22NO4+ — CID 2231806

IUPAC2-(2,6-dimethoxyphenoxy)ethyl-[(2S)-2-hydroxypropyl]azanium
SMILESCOc1cccc(OC)c1OCC[NH2+]C[C@H](C)O
InChIInChI=1S/C13H21NO4/c1-10(15)9-14-7-8-18-13-11(16-2)5-4-6-12(13)17-3/h4-6,10,14-15H,7-9H2,1-3H3/p+1/t10-/m0/s1
InChIKeyLFYLJJJKCKFXFG-JTQLQIEISA-O
MW256.32 g/mol
LogP0.03
Rot. Bonds8

About 2-(2,6-dimethoxyphenoxy)ethyl-[(2S)-2-hydroxypropyl]azanium

2-(2,6-dimethoxyphenoxy)ethyl-[(2S)-2-hydroxypropyl]azanium (PubChem CID 2231806) has the molecular formula C13H22NO4+ and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-(2,6-dimethoxyphenoxy)ethyl-[(2S)-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name2-(2,6-dimethoxyphenoxy)ethyl-[(2S)-2-hydroxypropyl]azanium
PubChem CID2231806
Molecular FormulaC13H22NO4+
Molecular Weight256.32 g/mol
Exact Mass256.15
IUPAC Name2-(2,6-dimethoxyphenoxy)ethyl-[(2S)-2-hydroxypropyl]azanium
SMILESCOc1cccc(OC)c1OCC[NH2+]C[C@H](C)O
InChIInChI=1S/C13H21NO4/c1-10(15)9-14-7-8-18-13-11(16-2)5-4-6-12(13)17-3/h4-6,10,14-15H,7-9H2,1-3H3/p+1/t10-/m0/s1
InChIKeyLFYLJJJKCKFXFG-JTQLQIEISA-O
XLogP0.03
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dimethoxyphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium
CID 2233166
2-(2-fluorophenoxy)ethyl-[(2R)-2-hydroxypropyl]azanium
CID 2232105
[(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6988830
3-(2,6-dimethoxyphenoxy)propan-1-amine
CID 14025832
N-[2-(2,6-dimethoxyphenoxy)ethyl]-3-methylbutan-2-amine
CID 62570987
5-(2,6-dimethoxyphenoxy)pentan-2-one
CID 43793515
4-(2,6-dimethoxyphenoxy)-N,N-dimethylbutan-1-amine
CID 2181134
4-(2,6-dimethoxyphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 62449812
4-(2,6-dimethoxyphenoxy)butanethioamide
CID 24696993
1-[2-methoxy-6-(methylaminomethyl)phenoxy]propan-2-ol
CID 60887437
1-(2-methoxyphenoxy)propan-2-ol
CID 22036327
1-(4-methoxynaphthalen-1-yl)oxypropan-2-ol
CID 14692873

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethoxyphenoxy)ethyl-[(2S)-2-hydroxypropyl]azanium?
The IUPAC name of 2-(2,6-dimethoxyphenoxy)ethyl-[(2S)-2-hydroxypropyl]azanium (CID 2231806) is 2-(2,6-dimethoxyphenoxy)ethyl-[(2S)-2-hydroxypropyl]azanium.
What is the SMILES notation for 2-(2,6-dimethoxyphenoxy)ethyl-[(2S)-2-hydroxypropyl]azanium?
The canonical SMILES for 2-(2,6-dimethoxyphenoxy)ethyl-[(2S)-2-hydroxypropyl]azanium is COc1cccc(OC)c1OCC[NH2+]C[C@H](C)O.
What is the InChIKey of 2-(2,6-dimethoxyphenoxy)ethyl-[(2S)-2-hydroxypropyl]azanium?
The InChIKey is LFYLJJJKCKFXFG-JTQLQIEISA-O. The full InChI is InChI=1S/C13H21NO4/c1-10(15)9-14-7-8-18-13-11(16-2)5-4-6-12(13)17-3/h4-6,10,14-15H,7-9H2,1-3H3/p+1/t10-/m0/s1.
What are the key properties of 2-(2,6-dimethoxyphenoxy)ethyl-[(2S)-2-hydroxypropyl]azanium?
2-(2,6-dimethoxyphenoxy)ethyl-[(2S)-2-hydroxypropyl]azanium has a molecular weight of 256.32 g/mol, XLogP of 0.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxyphenoxy)ethyl-[(2S)-2-hydroxypropyl]azanium is sourced from PubChem (CID 2231806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).