1,2,3-triamino-1-butylguanidine

C5H16N6 — CID 89390339

IUPAC1,2,3-triamino-1-butylguanidine
SMILESCCCCN(N)/C(=N\N)NN
InChIInChI=1S/C5H16N6/c1-2-3-4-11(8)5(9-6)10-7/h2-4,6-8H2,1H3,(H,9,10)
InChIKeyVXKDTAXEQMSNPC-UHFFFAOYSA-N
MW160.22 g/mol
LogP-1.34
Rot. Bonds3

About 1,2,3-triamino-1-butylguanidine

1,2,3-triamino-1-butylguanidine (PubChem CID 89390339) has the molecular formula C5H16N6 and a molecular weight of 160.22 g/mol. Its IUPAC name is 1,2,3-triamino-1-butylguanidine.

Molecular Properties

Compound Name1,2,3-triamino-1-butylguanidine
PubChem CID89390339
Molecular FormulaC5H16N6
Molecular Weight160.22 g/mol
Exact Mass160.14
IUPAC Name1,2,3-triamino-1-butylguanidine
SMILESCCCCN(N)/C(=N\N)NN
InChIInChI=1S/C5H16N6/c1-2-3-4-11(8)5(9-6)10-7/h2-4,6-8H2,1H3,(H,9,10)
InChIKeyVXKDTAXEQMSNPC-UHFFFAOYSA-N
XLogP-1.34
TPSA105.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 1,2,3-triamino-1-butylguanidine?
The IUPAC name of 1,2,3-triamino-1-butylguanidine (CID 89390339) is 1,2,3-triamino-1-butylguanidine.
What is the SMILES notation for 1,2,3-triamino-1-butylguanidine?
The canonical SMILES for 1,2,3-triamino-1-butylguanidine is CCCCN(N)/C(=N\N)NN.
What is the InChIKey of 1,2,3-triamino-1-butylguanidine?
The InChIKey is VXKDTAXEQMSNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H16N6/c1-2-3-4-11(8)5(9-6)10-7/h2-4,6-8H2,1H3,(H,9,10).
What are the key properties of 1,2,3-triamino-1-butylguanidine?
1,2,3-triamino-1-butylguanidine has a molecular weight of 160.22 g/mol, XLogP of -1.34, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-triamino-1-butylguanidine is sourced from PubChem (CID 89390339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).