[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium

C11H18NO2+ — CID 173093688

IUPAC[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium
SMILESC[NH+](C)[C@H](CO)[C@H](O)c1ccccc1
InChIInChI=1S/C11H17NO2/c1-12(2)10(8-13)11(14)9-6-4-3-5-7-9/h3-7,10-11,13-14H,8H2,1-2H3/p+1/t10-,11-/m1/s1
InChIKeyUMSLXKMPZZNDCQ-GHMZBOCLSA-O
MW196.27 g/mol
LogP-0.77
Rot. Bonds4

About [(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium

[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium (PubChem CID 173093688) has the molecular formula C11H18NO2+ and a molecular weight of 196.27 g/mol. Its IUPAC name is [(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium.

Molecular Properties

Compound Name[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium
PubChem CID173093688
Molecular FormulaC11H18NO2+
Molecular Weight196.27 g/mol
Exact Mass196.13
IUPAC Name[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium
SMILESC[NH+](C)[C@H](CO)[C@H](O)c1ccccc1
InChIInChI=1S/C11H17NO2/c1-12(2)10(8-13)11(14)9-6-4-3-5-7-9/h3-7,10-11,13-14H,8H2,1-2H3/p+1/t10-,11-/m1/s1
InChIKeyUMSLXKMPZZNDCQ-GHMZBOCLSA-O
XLogP-0.77
TPSA44.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
CID 7059595
1,2-diphenylethane-1,2-diol
CID 159073808
1-phenylethane-1,2-diol;1-phenylpropane-1,2-diol
CID 159196107
2-hydroxyethyl-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium
CID 6955056
2-bromo-1-phenylpropane-1,3-diol
CID 21270529
(2R,3R)-1-phenylbutane-1,2,3,4-tetrol
CID 66722513
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
[hydroxy(phenyl)methyl]-dimethylazanium chloride
CID 53446521
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895
bis([(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium);iodide;triiodide
CID 139144484
(2R)-2-(methylaminomethyl)-1-phenylpropane-1,3-diol
CID 67123250
2-methylsulfonyl-1-phenylpropane-1,3-diol
CID 102550536

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium?
The IUPAC name of [(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium (CID 173093688) is [(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium.
What is the SMILES notation for [(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium?
The canonical SMILES for [(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium is C[NH+](C)[C@H](CO)[C@H](O)c1ccccc1.
What is the InChIKey of [(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium?
The InChIKey is UMSLXKMPZZNDCQ-GHMZBOCLSA-O. The full InChI is InChI=1S/C11H17NO2/c1-12(2)10(8-13)11(14)9-6-4-3-5-7-9/h3-7,10-11,13-14H,8H2,1-2H3/p+1/t10-,11-/m1/s1.
What are the key properties of [(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium?
[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium has a molecular weight of 196.27 g/mol, XLogP of -0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium is sourced from PubChem (CID 173093688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).