[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;2-methylbenzoate

C19H25NO3 — CID 139144469

IUPAC[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;2-methylbenzoate
SMILESC[C@@H]([C@H](O)c1ccccc1)[NH+](C)C.Cc1ccccc1C(=O)[O-]
InChIInChI=1S/C11H17NO.C8H8O2/c1-9(12(2)3)11(13)10-7-5-4-6-8-10;1-6-4-2-3-5-7(6)8(9)10/h4-9,11,13H,1-3H3;2-5H,1H3,(H,9,10)/t9-,11-;/m0./s1
InChIKeyCNRQTGFNHCJWJQ-ROLPUNSJSA-N
MW315.41 g/mol
LogP0.61
Rot. Bonds4

About [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;2-methylbenzoate

[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;2-methylbenzoate (PubChem CID 139144469) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;2-methylbenzoate.

Molecular Properties

Compound Name[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;2-methylbenzoate
PubChem CID139144469
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;2-methylbenzoate
SMILESC[C@@H]([C@H](O)c1ccccc1)[NH+](C)C.Cc1ccccc1C(=O)[O-]
InChIInChI=1S/C11H17NO.C8H8O2/c1-9(12(2)3)11(13)10-7-5-4-6-8-10;1-6-4-2-3-5-7(6)8(9)10/h4-9,11,13H,1-3H3;2-5H,1H3,(H,9,10)/t9-,11-;/m0./s1
InChIKeyCNRQTGFNHCJWJQ-ROLPUNSJSA-N
XLogP0.61
TPSA64.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
CID 7059595
bis([(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium);iodide;triiodide
CID 139144484
chromium(3+);formaldehyde;tris(2-methylbenzoate)
CID 19812099
2-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 681346
3-(2-methylphenyl)-3-oxo-2-phenylpropanamide
CID 174882127
2-hydroxyethyl-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium
CID 6955056
2-[[(1S)-1-phenylethyl]carbamoyl]benzoate
CID 6929624
N,2-dimethyl-N-(1-phenylethyl)benzamide
CID 78799210
S-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101154776
(2R,3S)-3-hydroxy-2-methylsulfanyl-3-phenylpropanoic acid
CID 10632330
1-(2-methylphenyl)ethanone;propan-2-ol;titanium
CID 59928874
(2R)-2-hydroxy-2-phenylacetate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium
CID 10925171

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;2-methylbenzoate?
The IUPAC name of [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;2-methylbenzoate (CID 139144469) is [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;2-methylbenzoate.
What is the SMILES notation for [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;2-methylbenzoate?
The canonical SMILES for [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;2-methylbenzoate is C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C.Cc1ccccc1C(=O)[O-].
What is the InChIKey of [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;2-methylbenzoate?
The InChIKey is CNRQTGFNHCJWJQ-ROLPUNSJSA-N. The full InChI is InChI=1S/C11H17NO.C8H8O2/c1-9(12(2)3)11(13)10-7-5-4-6-8-10;1-6-4-2-3-5-7(6)8(9)10/h4-9,11,13H,1-3H3;2-5H,1H3,(H,9,10)/t9-,11-;/m0./s1.
What are the key properties of [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;2-methylbenzoate?
[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;2-methylbenzoate has a molecular weight of 315.41 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;2-methylbenzoate is sourced from PubChem (CID 139144469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).