1-propylideneguanidine

C4H9N3 — CID 91307485

IUPAC1-propylideneguanidine
SMILES[H]/N=C(\N)N=CCC
InChIInChI=1S/C4H9N3/c1-2-3-7-4(5)6/h3H,2H2,1H3,(H3,5,6)
InChIKeyKQXIGWVRLHLHGJ-UHFFFAOYSA-N
MW99.14 g/mol
LogP0.36
Rot. Bonds1

About 1-propylideneguanidine

1-propylideneguanidine (PubChem CID 91307485) has the molecular formula C4H9N3 and a molecular weight of 99.14 g/mol. Its IUPAC name is 1-propylideneguanidine.

Molecular Properties

Compound Name1-propylideneguanidine
PubChem CID91307485
Molecular FormulaC4H9N3
Molecular Weight99.14 g/mol
Exact Mass99.08
IUPAC Name1-propylideneguanidine
SMILES[H]/N=C(\N)N=CCC
InChIInChI=1S/C4H9N3/c1-2-3-7-4(5)6/h3H,2H2,1H3,(H3,5,6)
InChIKeyKQXIGWVRLHLHGJ-UHFFFAOYSA-N
XLogP0.36
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.14
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propylideneguanidine?
The IUPAC name of 1-propylideneguanidine (CID 91307485) is 1-propylideneguanidine.
What is the SMILES notation for 1-propylideneguanidine?
The canonical SMILES for 1-propylideneguanidine is [H]/N=C(\N)N=CCC.
What is the InChIKey of 1-propylideneguanidine?
The InChIKey is KQXIGWVRLHLHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3/c1-2-3-7-4(5)6/h3H,2H2,1H3,(H3,5,6).
What are the key properties of 1-propylideneguanidine?
1-propylideneguanidine has a molecular weight of 99.14 g/mol, XLogP of 0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylideneguanidine is sourced from PubChem (CID 91307485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).