azanium 3-(2,3-dimethylphenyl)-3-methylbutanoate

C13H21NO2 — CID 170551800

IUPACazanium 3-(2,3-dimethylphenyl)-3-methylbutanoate
SMILESCc1cccc(C(C)(C)CC(=O)[O-])c1C.[NH4+]
InChIInChI=1S/C13H18O2.H3N/c1-9-6-5-7-11(10(9)2)13(3,4)8-12(14)15;/h5-7H,8H2,1-4H3,(H,14,15);1H3
InChIKeyKLZIGGGIWWAWFN-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.10
Rot. Bonds3

About azanium 3-(2,3-dimethylphenyl)-3-methylbutanoate

azanium 3-(2,3-dimethylphenyl)-3-methylbutanoate (PubChem CID 170551800) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is azanium 3-(2,3-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Nameazanium 3-(2,3-dimethylphenyl)-3-methylbutanoate
PubChem CID170551800
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameazanium 3-(2,3-dimethylphenyl)-3-methylbutanoate
SMILESCc1cccc(C(C)(C)CC(=O)[O-])c1C.[NH4+]
InChIInChI=1S/C13H18O2.H3N/c1-9-6-5-7-11(10(9)2)13(3,4)8-12(14)15;/h5-7H,8H2,1-4H3,(H,14,15);1H3
InChIKeyKLZIGGGIWWAWFN-UHFFFAOYSA-N
XLogP2.10
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of azanium 3-(2,3-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of azanium 3-(2,3-dimethylphenyl)-3-methylbutanoate (CID 170551800) is azanium 3-(2,3-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for azanium 3-(2,3-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for azanium 3-(2,3-dimethylphenyl)-3-methylbutanoate is Cc1cccc(C(C)(C)CC(=O)[O-])c1C.[NH4+].
What is the InChIKey of azanium 3-(2,3-dimethylphenyl)-3-methylbutanoate?
The InChIKey is KLZIGGGIWWAWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.H3N/c1-9-6-5-7-11(10(9)2)13(3,4)8-12(14)15;/h5-7H,8H2,1-4H3,(H,14,15);1H3.
What are the key properties of azanium 3-(2,3-dimethylphenyl)-3-methylbutanoate?
azanium 3-(2,3-dimethylphenyl)-3-methylbutanoate has a molecular weight of 223.32 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-(2,3-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 170551800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).