3-(benzylazaniumyl)-3-methylbutanoate

C12H17NO2 — CID 86306805

IUPAC3-(benzylazaniumyl)-3-methylbutanoate
SMILESCC(C)(CC(=O)[O-])[NH2+]Cc1ccccc1
InChIInChI=1S/C12H17NO2/c1-12(2,8-11(14)15)13-9-10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3,(H,14,15)
InChIKeyDHXNGBMVPJHMBV-UHFFFAOYSA-N
MW207.27 g/mol
LogP-0.33
Rot. Bonds5

About 3-(benzylazaniumyl)-3-methylbutanoate

3-(benzylazaniumyl)-3-methylbutanoate (PubChem CID 86306805) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-(benzylazaniumyl)-3-methylbutanoate.

Molecular Properties

Compound Name3-(benzylazaniumyl)-3-methylbutanoate
PubChem CID86306805
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-(benzylazaniumyl)-3-methylbutanoate
SMILESCC(C)(CC(=O)[O-])[NH2+]Cc1ccccc1
InChIInChI=1S/C12H17NO2/c1-12(2,8-11(14)15)13-9-10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3,(H,14,15)
InChIKeyDHXNGBMVPJHMBV-UHFFFAOYSA-N
XLogP-0.33
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylazaniumyl)-3-methylbutanoate?
The IUPAC name of 3-(benzylazaniumyl)-3-methylbutanoate (CID 86306805) is 3-(benzylazaniumyl)-3-methylbutanoate.
What is the SMILES notation for 3-(benzylazaniumyl)-3-methylbutanoate?
The canonical SMILES for 3-(benzylazaniumyl)-3-methylbutanoate is CC(C)(CC(=O)[O-])[NH2+]Cc1ccccc1.
What is the InChIKey of 3-(benzylazaniumyl)-3-methylbutanoate?
The InChIKey is DHXNGBMVPJHMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-12(2,8-11(14)15)13-9-10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3,(H,14,15).
What are the key properties of 3-(benzylazaniumyl)-3-methylbutanoate?
3-(benzylazaniumyl)-3-methylbutanoate has a molecular weight of 207.27 g/mol, XLogP of -0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylazaniumyl)-3-methylbutanoate is sourced from PubChem (CID 86306805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).