1-but-3-yn-2-yl-2-propylguanidine

C8H15N3 — CID 114393547

IUPAC1-but-3-yn-2-yl-2-propylguanidine
SMILESC#CC(C)N/C(N)=N/CCC
InChIInChI=1S/C8H15N3/c1-4-6-10-8(9)11-7(3)5-2/h2,7H,4,6H2,1,3H3,(H3,9,10,11)
InChIKeyVEOOBTWAKJVWLH-UHFFFAOYSA-N
MW153.23 g/mol
LogP0.32
Rot. Bonds3

About 1-but-3-yn-2-yl-2-propylguanidine

1-but-3-yn-2-yl-2-propylguanidine (PubChem CID 114393547) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is 1-but-3-yn-2-yl-2-propylguanidine.

Molecular Properties

Compound Name1-but-3-yn-2-yl-2-propylguanidine
PubChem CID114393547
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC Name1-but-3-yn-2-yl-2-propylguanidine
SMILESC#CC(C)N/C(N)=N/CCC
InChIInChI=1S/C8H15N3/c1-4-6-10-8(9)11-7(3)5-2/h2,7H,4,6H2,1,3H3,(H3,9,10,11)
InChIKeyVEOOBTWAKJVWLH-UHFFFAOYSA-N
XLogP0.32
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 50.32
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-yn-2-yl-2-propylguanidine?
The IUPAC name of 1-but-3-yn-2-yl-2-propylguanidine (CID 114393547) is 1-but-3-yn-2-yl-2-propylguanidine.
What is the SMILES notation for 1-but-3-yn-2-yl-2-propylguanidine?
The canonical SMILES for 1-but-3-yn-2-yl-2-propylguanidine is C#CC(C)N/C(N)=N/CCC.
What is the InChIKey of 1-but-3-yn-2-yl-2-propylguanidine?
The InChIKey is VEOOBTWAKJVWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3/c1-4-6-10-8(9)11-7(3)5-2/h2,7H,4,6H2,1,3H3,(H3,9,10,11).
What are the key properties of 1-but-3-yn-2-yl-2-propylguanidine?
1-but-3-yn-2-yl-2-propylguanidine has a molecular weight of 153.23 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-yn-2-yl-2-propylguanidine is sourced from PubChem (CID 114393547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).