2-butyl-1-phthalazin-1-ylguanidine

C13H17N5 — CID 12785697

IUPAC2-butyl-1-phthalazin-1-ylguanidine
SMILESCCCC/N=C(\N)Nc1nncc2ccccc12
InChIInChI=1S/C13H17N5/c1-2-3-8-15-13(14)17-12-11-7-5-4-6-10(11)9-16-18-12/h4-7,9H,2-3,8H2,1H3,(H3,14,15,17,18)
InChIKeyPYOBTAPFMUJLAP-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.16
Rot. Bonds4

About 2-butyl-1-phthalazin-1-ylguanidine

2-butyl-1-phthalazin-1-ylguanidine (PubChem CID 12785697) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-butyl-1-phthalazin-1-ylguanidine.

Molecular Properties

Compound Name2-butyl-1-phthalazin-1-ylguanidine
PubChem CID12785697
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name2-butyl-1-phthalazin-1-ylguanidine
SMILESCCCC/N=C(\N)Nc1nncc2ccccc12
InChIInChI=1S/C13H17N5/c1-2-3-8-15-13(14)17-12-11-7-5-4-6-10(11)9-16-18-12/h4-7,9H,2-3,8H2,1H3,(H3,14,15,17,18)
InChIKeyPYOBTAPFMUJLAP-UHFFFAOYSA-N
XLogP2.16
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-phthalazin-1-ylguanidine?
The IUPAC name of 2-butyl-1-phthalazin-1-ylguanidine (CID 12785697) is 2-butyl-1-phthalazin-1-ylguanidine.
What is the SMILES notation for 2-butyl-1-phthalazin-1-ylguanidine?
The canonical SMILES for 2-butyl-1-phthalazin-1-ylguanidine is CCCC/N=C(\N)Nc1nncc2ccccc12.
What is the InChIKey of 2-butyl-1-phthalazin-1-ylguanidine?
The InChIKey is PYOBTAPFMUJLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-2-3-8-15-13(14)17-12-11-7-5-4-6-10(11)9-16-18-12/h4-7,9H,2-3,8H2,1H3,(H3,14,15,17,18).
What are the key properties of 2-butyl-1-phthalazin-1-ylguanidine?
2-butyl-1-phthalazin-1-ylguanidine has a molecular weight of 243.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-phthalazin-1-ylguanidine is sourced from PubChem (CID 12785697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).