1-buta-1,3-dien-2-yl-2-methyl-3-propylguanidine

C9H17N3 — CID 129091215

IUPAC1-buta-1,3-dien-2-yl-2-methyl-3-propylguanidine
SMILESC=CC(=C)N/C(=N/C)NCCC
InChIInChI=1S/C9H17N3/c1-5-7-11-9(10-4)12-8(3)6-2/h6H,2-3,5,7H2,1,4H3,(H2,10,11,12)
InChIKeyVWFGNEFYZXOCNL-UHFFFAOYSA-N
MW167.26 g/mol
LogP1.26
Rot. Bonds4

About 1-buta-1,3-dien-2-yl-2-methyl-3-propylguanidine

1-buta-1,3-dien-2-yl-2-methyl-3-propylguanidine (PubChem CID 129091215) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-2-methyl-3-propylguanidine.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-2-methyl-3-propylguanidine
PubChem CID129091215
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name1-buta-1,3-dien-2-yl-2-methyl-3-propylguanidine
SMILESC=CC(=C)N/C(=N/C)NCCC
InChIInChI=1S/C9H17N3/c1-5-7-11-9(10-4)12-8(3)6-2/h6H,2-3,5,7H2,1,4H3,(H2,10,11,12)
InChIKeyVWFGNEFYZXOCNL-UHFFFAOYSA-N
XLogP1.26
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.26
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yl-2-methyl-3-propylguanidine?
The IUPAC name of 1-buta-1,3-dien-2-yl-2-methyl-3-propylguanidine (CID 129091215) is 1-buta-1,3-dien-2-yl-2-methyl-3-propylguanidine.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-2-methyl-3-propylguanidine?
The canonical SMILES for 1-buta-1,3-dien-2-yl-2-methyl-3-propylguanidine is C=CC(=C)N/C(=N/C)NCCC.
What is the InChIKey of 1-buta-1,3-dien-2-yl-2-methyl-3-propylguanidine?
The InChIKey is VWFGNEFYZXOCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-5-7-11-9(10-4)12-8(3)6-2/h6H,2-3,5,7H2,1,4H3,(H2,10,11,12).
What are the key properties of 1-buta-1,3-dien-2-yl-2-methyl-3-propylguanidine?
1-buta-1,3-dien-2-yl-2-methyl-3-propylguanidine has a molecular weight of 167.26 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yl-2-methyl-3-propylguanidine is sourced from PubChem (CID 129091215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).