1-cyclopropyl-2-(3-methylbut-2-enyl)guanidine

C9H17N3 — CID 103517405

IUPAC1-cyclopropyl-2-(3-methylbut-2-enyl)guanidine
SMILESCC(C)=CC/N=C(\N)NC1CC1
InChIInChI=1S/C9H17N3/c1-7(2)5-6-11-9(10)12-8-3-4-8/h5,8H,3-4,6H2,1-2H3,(H3,10,11,12)
InChIKeyQAZMQEWEXFPUCN-UHFFFAOYSA-N
MW167.26 g/mol
LogP1.02
Rot. Bonds3

About 1-cyclopropyl-2-(3-methylbut-2-enyl)guanidine

1-cyclopropyl-2-(3-methylbut-2-enyl)guanidine (PubChem CID 103517405) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1-cyclopropyl-2-(3-methylbut-2-enyl)guanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-(3-methylbut-2-enyl)guanidine
PubChem CID103517405
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name1-cyclopropyl-2-(3-methylbut-2-enyl)guanidine
SMILESCC(C)=CC/N=C(\N)NC1CC1
InChIInChI=1S/C9H17N3/c1-7(2)5-6-11-9(10)12-8-3-4-8/h5,8H,3-4,6H2,1-2H3,(H3,10,11,12)
InChIKeyQAZMQEWEXFPUCN-UHFFFAOYSA-N
XLogP1.02
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.02
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(3-methylbut-2-enyl)guanidine?
The IUPAC name of 1-cyclopropyl-2-(3-methylbut-2-enyl)guanidine (CID 103517405) is 1-cyclopropyl-2-(3-methylbut-2-enyl)guanidine.
What is the SMILES notation for 1-cyclopropyl-2-(3-methylbut-2-enyl)guanidine?
The canonical SMILES for 1-cyclopropyl-2-(3-methylbut-2-enyl)guanidine is CC(C)=CC/N=C(\N)NC1CC1.
What is the InChIKey of 1-cyclopropyl-2-(3-methylbut-2-enyl)guanidine?
The InChIKey is QAZMQEWEXFPUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-7(2)5-6-11-9(10)12-8-3-4-8/h5,8H,3-4,6H2,1-2H3,(H3,10,11,12).
What are the key properties of 1-cyclopropyl-2-(3-methylbut-2-enyl)guanidine?
1-cyclopropyl-2-(3-methylbut-2-enyl)guanidine has a molecular weight of 167.26 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(3-methylbut-2-enyl)guanidine is sourced from PubChem (CID 103517405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).