benzylazanium acetate

C9H13NO2 — CID 3014082

IUPACbenzylazanium acetate
SMILESCC(=O)[O-].[NH3+]Cc1ccccc1
InChIInChI=1S/C7H9N.C2H4O2/c8-6-7-4-2-1-3-5-7;1-2(3)4/h1-5H,6,8H2;1H3,(H,3,4)
InChIKeyMPPQYFREIJCHTB-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.82
Rot. Bonds1

About benzylazanium acetate

benzylazanium acetate (PubChem CID 3014082) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is benzylazanium acetate.

Molecular Properties

Compound Namebenzylazanium acetate
PubChem CID3014082
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namebenzylazanium acetate
SMILESCC(=O)[O-].[NH3+]Cc1ccccc1
InChIInChI=1S/C7H9N.C2H4O2/c8-6-7-4-2-1-3-5-7;1-2(3)4/h1-5H,6,8H2;1H3,(H,3,4)
InChIKeyMPPQYFREIJCHTB-UHFFFAOYSA-N
XLogP-0.82
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzylazanium acetate?
The IUPAC name of benzylazanium acetate (CID 3014082) is benzylazanium acetate.
What is the SMILES notation for benzylazanium acetate?
The canonical SMILES for benzylazanium acetate is CC(=O)[O-].[NH3+]Cc1ccccc1.
What is the InChIKey of benzylazanium acetate?
The InChIKey is MPPQYFREIJCHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C2H4O2/c8-6-7-4-2-1-3-5-7;1-2(3)4/h1-5H,6,8H2;1H3,(H,3,4).
What are the key properties of benzylazanium acetate?
benzylazanium acetate has a molecular weight of 167.21 g/mol, XLogP of -0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylazanium acetate is sourced from PubChem (CID 3014082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).