2-(5-isoquinolin-1-yl-2-methylphenyl)guanidine

C17H16N4 — CID 122399294

IUPAC2-(5-isoquinolin-1-yl-2-methylphenyl)guanidine
SMILESCc1ccc(-c2nccc3ccccc23)cc1N=C(N)N
InChIInChI=1S/C17H16N4/c1-11-6-7-13(10-15(11)21-17(18)19)16-14-5-3-2-4-12(14)8-9-20-16/h2-10H,1H3,(H4,18,19,21)
InChIKeyYLZYJCCCNBPESE-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.12
Rot. Bonds2

About 2-(5-isoquinolin-1-yl-2-methylphenyl)guanidine

2-(5-isoquinolin-1-yl-2-methylphenyl)guanidine (PubChem CID 122399294) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(5-isoquinolin-1-yl-2-methylphenyl)guanidine.

Molecular Properties

Compound Name2-(5-isoquinolin-1-yl-2-methylphenyl)guanidine
PubChem CID122399294
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name2-(5-isoquinolin-1-yl-2-methylphenyl)guanidine
SMILESCc1ccc(-c2nccc3ccccc23)cc1N=C(N)N
InChIInChI=1S/C17H16N4/c1-11-6-7-13(10-15(11)21-17(18)19)16-14-5-3-2-4-12(14)8-9-20-16/h2-10H,1H3,(H4,18,19,21)
InChIKeyYLZYJCCCNBPESE-UHFFFAOYSA-N
XLogP3.12
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(5-isoquinolin-1-yl-2-methylphenyl)guanidine?
The IUPAC name of 2-(5-isoquinolin-1-yl-2-methylphenyl)guanidine (CID 122399294) is 2-(5-isoquinolin-1-yl-2-methylphenyl)guanidine.
What is the SMILES notation for 2-(5-isoquinolin-1-yl-2-methylphenyl)guanidine?
The canonical SMILES for 2-(5-isoquinolin-1-yl-2-methylphenyl)guanidine is Cc1ccc(-c2nccc3ccccc23)cc1N=C(N)N.
What is the InChIKey of 2-(5-isoquinolin-1-yl-2-methylphenyl)guanidine?
The InChIKey is YLZYJCCCNBPESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c1-11-6-7-13(10-15(11)21-17(18)19)16-14-5-3-2-4-12(14)8-9-20-16/h2-10H,1H3,(H4,18,19,21).
What are the key properties of 2-(5-isoquinolin-1-yl-2-methylphenyl)guanidine?
2-(5-isoquinolin-1-yl-2-methylphenyl)guanidine has a molecular weight of 276.34 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-isoquinolin-1-yl-2-methylphenyl)guanidine is sourced from PubChem (CID 122399294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).