[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride

C15H26ClNO5 — CID 110184547

IUPAC[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride
SMILESCOc1cc(OCC(O)C[NH2+]C(C)C)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C15H25NO5.ClH/c1-10(2)16-8-11(17)9-21-12-6-13(18-3)15(20-5)14(7-12)19-4;/h6-7,10-11,16-17H,8-9H2,1-5H3;1H
InChIKeyYLNKQWVBYBAKJA-UHFFFAOYSA-N
MW335.83 g/mol
LogP-2.57
Rot. Bonds9

About [2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride

[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride (PubChem CID 110184547) has the molecular formula C15H26ClNO5 and a molecular weight of 335.83 g/mol. Its IUPAC name is [2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride.

Molecular Properties

Compound Name[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride
PubChem CID110184547
Molecular FormulaC15H26ClNO5
Molecular Weight335.83 g/mol
Exact Mass335.15
IUPAC Name[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride
SMILESCOc1cc(OCC(O)C[NH2+]C(C)C)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C15H25NO5.ClH/c1-10(2)16-8-11(17)9-21-12-6-13(18-3)15(20-5)14(7-12)19-4;/h6-7,10-11,16-17H,8-9H2,1-5H3;1H
InChIKeyYLNKQWVBYBAKJA-UHFFFAOYSA-N
XLogP-2.57
TPSA73.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 5-2.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylazanium
CID 6922817
[(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6988830
[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 7721871
[3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 4751881
[3-[2,6-dimethoxy-4-(morpholine-4-carbonyl)phenoxy]-2-hydroxypropyl]-propan-2-ylazanium chloride
CID 110181138
[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6940656
(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylazanium chloride
CID 43834240
1-(cyclopentylamino)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 110181265
1-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol chloride
CID 110182802
[(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6939021
1-[4-(3,5-dimethoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
CID 110181910
4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol
CID 110182737

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride?
The IUPAC name of [2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride (CID 110184547) is [2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride.
What is the SMILES notation for [2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride?
The canonical SMILES for [2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride is COc1cc(OCC(O)C[NH2+]C(C)C)cc(OC)c1OC.[Cl-].
What is the InChIKey of [2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride?
The InChIKey is YLNKQWVBYBAKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5.ClH/c1-10(2)16-8-11(17)9-21-12-6-13(18-3)15(20-5)14(7-12)19-4;/h6-7,10-11,16-17H,8-9H2,1-5H3;1H.
What are the key properties of [2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride?
[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride has a molecular weight of 335.83 g/mol, XLogP of -2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride is sourced from PubChem (CID 110184547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).