propyl 2-(diaminomethylideneamino)acetate

C6H13N3O2 — CID 87622328

IUPACpropyl 2-(diaminomethylideneamino)acetate
SMILESCCCOC(=O)CN=C(N)N
InChIInChI=1S/C6H13N3O2/c1-2-3-11-5(10)4-9-6(7)8/h2-4H2,1H3,(H4,7,8,9)
InChIKeyOUAUAPYYYXIXNQ-UHFFFAOYSA-N
MW159.19 g/mol
LogP-0.79
Rot. Bonds4

About propyl 2-(diaminomethylideneamino)acetate

propyl 2-(diaminomethylideneamino)acetate (PubChem CID 87622328) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is propyl 2-(diaminomethylideneamino)acetate.

Molecular Properties

Compound Namepropyl 2-(diaminomethylideneamino)acetate
PubChem CID87622328
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Namepropyl 2-(diaminomethylideneamino)acetate
SMILESCCCOC(=O)CN=C(N)N
InChIInChI=1S/C6H13N3O2/c1-2-3-11-5(10)4-9-6(7)8/h2-4H2,1H3,(H4,7,8,9)
InChIKeyOUAUAPYYYXIXNQ-UHFFFAOYSA-N
XLogP-0.79
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze propyl 2-(diaminomethylideneamino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 2-(diaminomethylideneamino)acetate?
The IUPAC name of propyl 2-(diaminomethylideneamino)acetate (CID 87622328) is propyl 2-(diaminomethylideneamino)acetate.
What is the SMILES notation for propyl 2-(diaminomethylideneamino)acetate?
The canonical SMILES for propyl 2-(diaminomethylideneamino)acetate is CCCOC(=O)CN=C(N)N.
What is the InChIKey of propyl 2-(diaminomethylideneamino)acetate?
The InChIKey is OUAUAPYYYXIXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2/c1-2-3-11-5(10)4-9-6(7)8/h2-4H2,1H3,(H4,7,8,9).
What are the key properties of propyl 2-(diaminomethylideneamino)acetate?
propyl 2-(diaminomethylideneamino)acetate has a molecular weight of 159.19 g/mol, XLogP of -0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(diaminomethylideneamino)acetate is sourced from PubChem (CID 87622328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).