amino(benzyl)azanium acetate

C9H14N2O2 — CID 157138793

IUPACamino(benzyl)azanium acetate
SMILESCC(=O)[O-].N[NH2+]Cc1ccccc1
InChIInChI=1S/C7H10N2.C2H4O2/c8-9-6-7-4-2-1-3-5-7;1-2(3)4/h1-5,9H,6,8H2;1H3,(H,3,4)
InChIKeyAJYFCRPNWYERRN-UHFFFAOYSA-N
MW182.22 g/mol
LogP-1.62
Rot. Bonds2

About amino(benzyl)azanium acetate

amino(benzyl)azanium acetate (PubChem CID 157138793) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is amino(benzyl)azanium acetate.

Molecular Properties

Compound Nameamino(benzyl)azanium acetate
PubChem CID157138793
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameamino(benzyl)azanium acetate
SMILESCC(=O)[O-].N[NH2+]Cc1ccccc1
InChIInChI=1S/C7H10N2.C2H4O2/c8-9-6-7-4-2-1-3-5-7;1-2(3)4/h1-5,9H,6,8H2;1H3,(H,3,4)
InChIKeyAJYFCRPNWYERRN-UHFFFAOYSA-N
XLogP-1.62
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyltin(3+) triacetate
CID 161126164
3-(benzylazaniumyl)-3-methylbutanoate
CID 86306805
(3R)-3-(benzylazaniumyl)butanoate
CID 7015141
lithium 2-phenylacetate
CID 19205773
phenylmethanediazonium acetate
CID 162310066
palladium(2+);triphenylphosphane;diacetate
CID 11554889
copper(1+);tris(triphenylphosphane);acetate
CID 56954258
copper(1+);bis(triphenylphosphane);acetate
CID 175797724
gold(3+);triphenylphosphane;triacetate
CID 160881940
3-phenylpropylazanium acetate
CID 67633985
1,1'-biphenyl;palladium(2+);diacetate
CID 173036521
1-phenylethanone;phenylmethanamine
CID 174700909

Frequently Asked Questions

What is the IUPAC name of amino(benzyl)azanium acetate?
The IUPAC name of amino(benzyl)azanium acetate (CID 157138793) is amino(benzyl)azanium acetate.
What is the SMILES notation for amino(benzyl)azanium acetate?
The canonical SMILES for amino(benzyl)azanium acetate is CC(=O)[O-].N[NH2+]Cc1ccccc1.
What is the InChIKey of amino(benzyl)azanium acetate?
The InChIKey is AJYFCRPNWYERRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C2H4O2/c8-9-6-7-4-2-1-3-5-7;1-2(3)4/h1-5,9H,6,8H2;1H3,(H,3,4).
What are the key properties of amino(benzyl)azanium acetate?
amino(benzyl)azanium acetate has a molecular weight of 182.22 g/mol, XLogP of -1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino(benzyl)azanium acetate is sourced from PubChem (CID 157138793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).