1,3-diamino-2-propan-2-ylguanidine

C4H13N5 — CID 150742887

IUPAC1,3-diamino-2-propan-2-ylguanidine
SMILESCC(C)N=C(NN)NN
InChIInChI=1S/C4H13N5/c1-3(2)7-4(8-5)9-6/h3H,5-6H2,1-2H3,(H2,7,8,9)
InChIKeyJUFQSMXBZRYWOI-UHFFFAOYSA-N
MW131.18 g/mol
LogP-1.32
Rot. Bonds1

About 1,3-diamino-2-propan-2-ylguanidine

1,3-diamino-2-propan-2-ylguanidine (PubChem CID 150742887) has the molecular formula C4H13N5 and a molecular weight of 131.18 g/mol. Its IUPAC name is 1,3-diamino-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1,3-diamino-2-propan-2-ylguanidine
PubChem CID150742887
Molecular FormulaC4H13N5
Molecular Weight131.18 g/mol
Exact Mass131.12
IUPAC Name1,3-diamino-2-propan-2-ylguanidine
SMILESCC(C)N=C(NN)NN
InChIInChI=1S/C4H13N5/c1-3(2)7-4(8-5)9-6/h3H,5-6H2,1-2H3,(H2,7,8,9)
InChIKeyJUFQSMXBZRYWOI-UHFFFAOYSA-N
XLogP-1.32
TPSA88.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-2-propan-2-ylguanidine?
The IUPAC name of 1,3-diamino-2-propan-2-ylguanidine (CID 150742887) is 1,3-diamino-2-propan-2-ylguanidine.
What is the SMILES notation for 1,3-diamino-2-propan-2-ylguanidine?
The canonical SMILES for 1,3-diamino-2-propan-2-ylguanidine is CC(C)N=C(NN)NN.
What is the InChIKey of 1,3-diamino-2-propan-2-ylguanidine?
The InChIKey is JUFQSMXBZRYWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13N5/c1-3(2)7-4(8-5)9-6/h3H,5-6H2,1-2H3,(H2,7,8,9).
What are the key properties of 1,3-diamino-2-propan-2-ylguanidine?
1,3-diamino-2-propan-2-ylguanidine has a molecular weight of 131.18 g/mol, XLogP of -1.32, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-2-propan-2-ylguanidine is sourced from PubChem (CID 150742887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).