1-but-2-ynyl-2,3-dimethylguanidine

C7H13N3 — CID 88578677

IUPAC1-but-2-ynyl-2,3-dimethylguanidine
SMILESCC#CCN/C(=N/C)NC
InChIInChI=1S/C7H13N3/c1-4-5-6-10-7(8-2)9-3/h6H2,1-3H3,(H2,8,9,10)
InChIKeyVCTPJEOYSVHLFI-UHFFFAOYSA-N
MW139.20 g/mol
LogP-0.20
Rot. Bonds1

About 1-but-2-ynyl-2,3-dimethylguanidine

1-but-2-ynyl-2,3-dimethylguanidine (PubChem CID 88578677) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-but-2-ynyl-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-but-2-ynyl-2,3-dimethylguanidine
PubChem CID88578677
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name1-but-2-ynyl-2,3-dimethylguanidine
SMILESCC#CCN/C(=N/C)NC
InChIInChI=1S/C7H13N3/c1-4-5-6-10-7(8-2)9-3/h6H2,1-3H3,(H2,8,9,10)
InChIKeyVCTPJEOYSVHLFI-UHFFFAOYSA-N
XLogP-0.20
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 5-0.20
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'}

Analyze 1-but-2-ynyl-2,3-dimethylguanidine 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 1-but-2-ynyl-2,3-dimethylguanidine?
The IUPAC name of 1-but-2-ynyl-2,3-dimethylguanidine (CID 88578677) is 1-but-2-ynyl-2,3-dimethylguanidine.
What is the SMILES notation for 1-but-2-ynyl-2,3-dimethylguanidine?
The canonical SMILES for 1-but-2-ynyl-2,3-dimethylguanidine is CC#CCN/C(=N/C)NC.
What is the InChIKey of 1-but-2-ynyl-2,3-dimethylguanidine?
The InChIKey is VCTPJEOYSVHLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c1-4-5-6-10-7(8-2)9-3/h6H2,1-3H3,(H2,8,9,10).
What are the key properties of 1-but-2-ynyl-2,3-dimethylguanidine?
1-but-2-ynyl-2,3-dimethylguanidine has a molecular weight of 139.20 g/mol, XLogP of -0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-2,3-dimethylguanidine is sourced from PubChem (CID 88578677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).