[(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium

C13H20NO2+ — CID 7046984

IUPAC[(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium
SMILESCCOC(=O)C[C@H]([NH3+])c1ccc(C)cc1C
InChIInChI=1S/C13H19NO2/c1-4-16-13(15)8-12(14)11-6-5-9(2)7-10(11)3/h5-7,12H,4,8,14H2,1-3H3/p+1/t12-/m0/s1
InChIKeyMNNXEQNSELIMTJ-LBPRGKRZSA-O
MW222.31 g/mol
LogP1.54
Rot. Bonds4

About [(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium

[(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium (PubChem CID 7046984) has the molecular formula C13H20NO2+ and a molecular weight of 222.31 g/mol. Its IUPAC name is [(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium
PubChem CID7046984
Molecular FormulaC13H20NO2+
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name[(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium
SMILESCCOC(=O)C[C@H]([NH3+])c1ccc(C)cc1C
InChIInChI=1S/C13H19NO2/c1-4-16-13(15)8-12(14)11-6-5-9(2)7-10(11)3/h5-7,12H,4,8,14H2,1-3H3/p+1/t12-/m0/s1
InChIKeyMNNXEQNSELIMTJ-LBPRGKRZSA-O
XLogP1.54
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate
CID 65235879
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816995
(4R)-4-azaniumyl-4-(2,4-dimethylphenyl)butanoate
CID 28744388
ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride
CID 171212429
ethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate
CID 64614375
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
[(1R)-3-ethoxy-3-oxo-1-(4-propan-2-ylphenyl)propyl]azanium
CID 7022712
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium?
The IUPAC name of [(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium (CID 7046984) is [(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium.
What is the SMILES notation for [(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium?
The canonical SMILES for [(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium is CCOC(=O)C[C@H]([NH3+])c1ccc(C)cc1C.
What is the InChIKey of [(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium?
The InChIKey is MNNXEQNSELIMTJ-LBPRGKRZSA-O. The full InChI is InChI=1S/C13H19NO2/c1-4-16-13(15)8-12(14)11-6-5-9(2)7-10(11)3/h5-7,12H,4,8,14H2,1-3H3/p+1/t12-/m0/s1.
What are the key properties of [(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium?
[(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium has a molecular weight of 222.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium is sourced from PubChem (CID 7046984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).