1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate

C11H19ClNO3- — CID 53314058

IUPAC1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate
SMILESCc1cccc(C)c1OCC(O)CN.O.[Cl-]
InChIInChI=1S/C11H17NO2.ClH.H2O/c1-8-4-3-5-9(2)11(8)14-7-10(13)6-12;;/h3-5,10,13H,6-7,12H2,1-2H3;1H;1H2/p-1
InChIKeyBIWCNLKGPBGESE-UHFFFAOYSA-M
MW248.73 g/mol
LogP-2.82
Rot. Bonds4

About 1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate

1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate (PubChem CID 53314058) has the molecular formula C11H19ClNO3- and a molecular weight of 248.73 g/mol. Its IUPAC name is 1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate.

Molecular Properties

Compound Name1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate
PubChem CID53314058
Molecular FormulaC11H19ClNO3-
Molecular Weight248.73 g/mol
Exact Mass248.11
IUPAC Name1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate
SMILESCc1cccc(C)c1OCC(O)CN.O.[Cl-]
InChIInChI=1S/C11H17NO2.ClH.H2O/c1-8-4-3-5-9(2)11(8)14-7-10(13)6-12;;/h3-5,10,13H,6-7,12H2,1-2H3;1H;1H2/p-1
InChIKeyBIWCNLKGPBGESE-UHFFFAOYSA-M
XLogP-2.82
TPSA86.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 5-2.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-amino-2-hydroxypropoxy)-3-methylphenol
CID 143628110
1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744
[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium
CID 3064892
[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide
CID 3064891
1-[4-(aminomethyl)phenyl]-2-(2,6-dimethylphenoxy)ethanol
CID 43531485
(2S)-1-(2,6-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108845
(2R)-1-(2,6-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108844
1-anilino-3-(2,6-dimethylphenoxy)propan-2-ol
CID 60903981
1-amino-3-(6-chloro-2-fluoro-3-methylphenoxy)propan-2-ol
CID 59761721
1-(cyclopropylamino)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 43090638
3-[2-(hydroxymethyl)-6-methylphenoxy]propane-1,2-diol
CID 112612371
1-[2-(aminomethyl)-6-methylphenoxy]propan-2-ol
CID 112607256

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate?
The IUPAC name of 1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate (CID 53314058) is 1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate.
What is the SMILES notation for 1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate?
The canonical SMILES for 1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate is Cc1cccc(C)c1OCC(O)CN.O.[Cl-].
What is the InChIKey of 1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate?
The InChIKey is BIWCNLKGPBGESE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17NO2.ClH.H2O/c1-8-4-3-5-9(2)11(8)14-7-10(13)6-12;;/h3-5,10,13H,6-7,12H2,1-2H3;1H;1H2/p-1.
What are the key properties of 1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate?
1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate has a molecular weight of 248.73 g/mol, XLogP of -2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate is sourced from PubChem (CID 53314058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).