2,2-dimethoxyethyl-[(1S)-1-(3-hydroxy-4-methoxyphenyl)ethyl]azanium

C13H22NO4+ — CID 7055164

IUPAC2,2-dimethoxyethyl-[(1S)-1-(3-hydroxy-4-methoxyphenyl)ethyl]azanium
SMILESCOc1ccc([C@H](C)[NH2+]CC(OC)OC)cc1O
InChIInChI=1S/C13H21NO4/c1-9(14-8-13(17-3)18-4)10-5-6-12(16-2)11(15)7-10/h5-7,9,13-15H,8H2,1-4H3/p+1/t9-/m0/s1
InChIKeyHBZSDJIHYFXWII-VIFPVBQESA-O
MW256.32 g/mol
LogP0.64
Rot. Bonds7

About 2,2-dimethoxyethyl-[(1S)-1-(3-hydroxy-4-methoxyphenyl)ethyl]azanium

2,2-dimethoxyethyl-[(1S)-1-(3-hydroxy-4-methoxyphenyl)ethyl]azanium (PubChem CID 7055164) has the molecular formula C13H22NO4+ and a molecular weight of 256.32 g/mol. Its IUPAC name is 2,2-dimethoxyethyl-[(1S)-1-(3-hydroxy-4-methoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name2,2-dimethoxyethyl-[(1S)-1-(3-hydroxy-4-methoxyphenyl)ethyl]azanium
PubChem CID7055164
Molecular FormulaC13H22NO4+
Molecular Weight256.32 g/mol
Exact Mass256.15
IUPAC Name2,2-dimethoxyethyl-[(1S)-1-(3-hydroxy-4-methoxyphenyl)ethyl]azanium
SMILESCOc1ccc([C@H](C)[NH2+]CC(OC)OC)cc1O
InChIInChI=1S/C13H21NO4/c1-9(14-8-13(17-3)18-4)10-5-6-12(16-2)11(15)7-10/h5-7,9,13-15H,8H2,1-4H3/p+1/t9-/m0/s1
InChIKeyHBZSDJIHYFXWII-VIFPVBQESA-O
XLogP0.64
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[(1S)-1-aminoethyl]-2-methoxyphenol
CID 55253033
5-[(1R)-1-amino-3-methylbutyl]-2-methoxyphenol
CID 171199295
2-methoxy-5-[1-(methylamino)propyl]phenol
CID 83830986
5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol
CID 171162182
5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol
CID 171160749
5-[(1R)-1-aminobutyl]-2-methoxyphenol
CID 162344326
5-[(1R,2S)-3-hydroxy-1-(4-hydroxyphenyl)-1-methoxypropan-2-yl]-2-methoxyphenol
CID 162866825
2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde
CID 90358895
5-[(1S)-1-aminobutyl]-2-methoxyphenol;hydrochloride
CID 162344324
(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 94425310
5-(1-hydroxydodecyl)-2-methoxyphenol
CID 139789005
5-[(1R)-1-aminopentyl]-2-methoxyphenol;hydrochloride
CID 162344330

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyethyl-[(1S)-1-(3-hydroxy-4-methoxyphenyl)ethyl]azanium?
The IUPAC name of 2,2-dimethoxyethyl-[(1S)-1-(3-hydroxy-4-methoxyphenyl)ethyl]azanium (CID 7055164) is 2,2-dimethoxyethyl-[(1S)-1-(3-hydroxy-4-methoxyphenyl)ethyl]azanium.
What is the SMILES notation for 2,2-dimethoxyethyl-[(1S)-1-(3-hydroxy-4-methoxyphenyl)ethyl]azanium?
The canonical SMILES for 2,2-dimethoxyethyl-[(1S)-1-(3-hydroxy-4-methoxyphenyl)ethyl]azanium is COc1ccc([C@H](C)[NH2+]CC(OC)OC)cc1O.
What is the InChIKey of 2,2-dimethoxyethyl-[(1S)-1-(3-hydroxy-4-methoxyphenyl)ethyl]azanium?
The InChIKey is HBZSDJIHYFXWII-VIFPVBQESA-O. The full InChI is InChI=1S/C13H21NO4/c1-9(14-8-13(17-3)18-4)10-5-6-12(16-2)11(15)7-10/h5-7,9,13-15H,8H2,1-4H3/p+1/t9-/m0/s1.
What are the key properties of 2,2-dimethoxyethyl-[(1S)-1-(3-hydroxy-4-methoxyphenyl)ethyl]azanium?
2,2-dimethoxyethyl-[(1S)-1-(3-hydroxy-4-methoxyphenyl)ethyl]azanium has a molecular weight of 256.32 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyethyl-[(1S)-1-(3-hydroxy-4-methoxyphenyl)ethyl]azanium is sourced from PubChem (CID 7055164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).