dibenzylazanium acetate

C16H19NO2 — CID 88677213

IUPACdibenzylazanium acetate
SMILESCC(=O)[O-].c1ccc(C[NH2+]Cc2ccccc2)cc1
InChIInChI=1S/C14H15N.C2H4O2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-2(3)4/h1-10,15H,11-12H2;1H3,(H,3,4)
InChIKeyMTZKXRGZXUJKIU-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.71
Rot. Bonds4

About dibenzylazanium acetate

dibenzylazanium acetate (PubChem CID 88677213) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is dibenzylazanium acetate.

Molecular Properties

Compound Namedibenzylazanium acetate
PubChem CID88677213
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namedibenzylazanium acetate
SMILESCC(=O)[O-].c1ccc(C[NH2+]Cc2ccccc2)cc1
InChIInChI=1S/C14H15N.C2H4O2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-2(3)4/h1-10,15H,11-12H2;1H3,(H,3,4)
InChIKeyMTZKXRGZXUJKIU-UHFFFAOYSA-N
XLogP0.71
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of dibenzylazanium acetate?
The IUPAC name of dibenzylazanium acetate (CID 88677213) is dibenzylazanium acetate.
What is the SMILES notation for dibenzylazanium acetate?
The canonical SMILES for dibenzylazanium acetate is CC(=O)[O-].c1ccc(C[NH2+]Cc2ccccc2)cc1.
What is the InChIKey of dibenzylazanium acetate?
The InChIKey is MTZKXRGZXUJKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N.C2H4O2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-2(3)4/h1-10,15H,11-12H2;1H3,(H,3,4).
What are the key properties of dibenzylazanium acetate?
dibenzylazanium acetate has a molecular weight of 257.33 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzylazanium acetate is sourced from PubChem (CID 88677213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).