3-(2,6-dimethoxyphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium

C14H24NO4+ — CID 2233166

IUPAC3-(2,6-dimethoxyphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium
SMILESCOc1cccc(OC)c1OCCC[NH2+]C[C@H](C)O
InChIInChI=1S/C14H23NO4/c1-11(16)10-15-8-5-9-19-14-12(17-2)6-4-7-13(14)18-3/h4,6-7,11,15-16H,5,8-10H2,1-3H3/p+1/t11-/m0/s1
InChIKeyKYTHIKNEZDLFAM-NSHDSACASA-O
MW270.35 g/mol
LogP0.42
Rot. Bonds9

About 3-(2,6-dimethoxyphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium

3-(2,6-dimethoxyphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium (PubChem CID 2233166) has the molecular formula C14H24NO4+ and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name3-(2,6-dimethoxyphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium
PubChem CID2233166
Molecular FormulaC14H24NO4+
Molecular Weight270.35 g/mol
Exact Mass270.17
IUPAC Name3-(2,6-dimethoxyphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium
SMILESCOc1cccc(OC)c1OCCC[NH2+]C[C@H](C)O
InChIInChI=1S/C14H23NO4/c1-11(16)10-15-8-5-9-19-14-12(17-2)6-4-7-13(14)18-3/h4,6-7,11,15-16H,5,8-10H2,1-3H3/p+1/t11-/m0/s1
InChIKeyKYTHIKNEZDLFAM-NSHDSACASA-O
XLogP0.42
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.42
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

2-(2,6-dimethoxyphenoxy)ethyl-[(2S)-2-hydroxypropyl]azanium
CID 2231806
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
5-(2,6-dimethoxyphenoxy)pentan-2-one
CID 43793515
4-(2,6-dimethoxyphenoxy)-N,N-dimethylbutan-1-amine
CID 2181134
4-(2,6-dimethoxyphenoxy)butanethioamide
CID 24696993
4-(2,6-dimethoxyphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 62449812
2-hydroxyethyl-[3-(2-methoxy-6-prop-2-enylphenoxy)propyl]azanium
CID 2300047
N-[2-(2,6-dimethoxyphenoxy)ethyl]-3-methylbutan-2-amine
CID 62570987
N-[[3-methoxy-2-(4-methylpentoxy)phenyl]methyl]ethanamine
CID 83152328
4-(4-benzoylphenoxy)butyl-[(2S)-2-hydroxypropyl]azanium
CID 7374879

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxyphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium?
The IUPAC name of 3-(2,6-dimethoxyphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium (CID 2233166) is 3-(2,6-dimethoxyphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium.
What is the SMILES notation for 3-(2,6-dimethoxyphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium?
The canonical SMILES for 3-(2,6-dimethoxyphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium is COc1cccc(OC)c1OCCC[NH2+]C[C@H](C)O.
What is the InChIKey of 3-(2,6-dimethoxyphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium?
The InChIKey is KYTHIKNEZDLFAM-NSHDSACASA-O. The full InChI is InChI=1S/C14H23NO4/c1-11(16)10-15-8-5-9-19-14-12(17-2)6-4-7-13(14)18-3/h4,6-7,11,15-16H,5,8-10H2,1-3H3/p+1/t11-/m0/s1.
What are the key properties of 3-(2,6-dimethoxyphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium?
3-(2,6-dimethoxyphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium has a molecular weight of 270.35 g/mol, XLogP of 0.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxyphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium is sourced from PubChem (CID 2233166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).