[(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium

C14H24NO4+ — CID 6988830

IUPAC[(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
SMILESCOc1cccc(OC)c1OC[C@@H](O)C[NH2+]C(C)C
InChIInChI=1S/C14H23NO4/c1-10(2)15-8-11(16)9-19-14-12(17-3)6-5-7-13(14)18-4/h5-7,10-11,15-16H,8-9H2,1-4H3/p+1/t11-/m0/s1
InChIKeyMMVIGWXRBSTWKL-NSHDSACASA-O
MW270.35 g/mol
LogP0.42
Rot. Bonds8

About [(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium

[(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium (PubChem CID 6988830) has the molecular formula C14H24NO4+ and a molecular weight of 270.35 g/mol. Its IUPAC name is [(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium.

Molecular Properties

Compound Name[(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
PubChem CID6988830
Molecular FormulaC14H24NO4+
Molecular Weight270.35 g/mol
Exact Mass270.17
IUPAC Name[(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
SMILESCOc1cccc(OC)c1OC[C@@H](O)C[NH2+]C(C)C
InChIInChI=1S/C14H23NO4/c1-10(2)15-8-11(16)9-19-14-12(17-3)6-5-7-13(14)18-4/h5-7,10-11,15-16H,8-9H2,1-4H3/p+1/t11-/m0/s1
InChIKeyMMVIGWXRBSTWKL-NSHDSACASA-O
XLogP0.42
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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

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Related Compounds

(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylazanium chloride
CID 43834240
[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride
CID 110184547
[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylazanium
CID 6922817
2-(2,6-dimethoxyphenoxy)ethyl-[(2S)-2-hydroxypropyl]azanium
CID 2231806
[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate
CID 139201155
[(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 7372980
[3-[2,6-dimethoxy-4-(morpholine-4-carbonyl)phenoxy]-2-hydroxypropyl]-propan-2-ylazanium chloride
CID 110181138
[3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 4751881
[(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6939021
(2R)-3-(2-chloro-6-methoxyphenoxy)propane-1,2-diol
CID 141307295
[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 7721871
3-(2,6-dimethoxyphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium
CID 2233166

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium?
The IUPAC name of [(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium (CID 6988830) is [(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium.
What is the SMILES notation for [(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium?
The canonical SMILES for [(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium is COc1cccc(OC)c1OC[C@@H](O)C[NH2+]C(C)C.
What is the InChIKey of [(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium?
The InChIKey is MMVIGWXRBSTWKL-NSHDSACASA-O. The full InChI is InChI=1S/C14H23NO4/c1-10(2)15-8-11(16)9-19-14-12(17-3)6-5-7-13(14)18-4/h5-7,10-11,15-16H,8-9H2,1-4H3/p+1/t11-/m0/s1.
What are the key properties of [(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium?
[(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium has a molecular weight of 270.35 g/mol, XLogP of 0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium is sourced from PubChem (CID 6988830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).