2-[3-(3-methyl-2-pyridinyl)phenyl]guanidine;dihydrochloride

C13H16Cl2N4 — CID 18667643

IUPAC2-[3-(3-methyl-2-pyridinyl)phenyl]guanidine;dihydrochloride
SMILESCc1cccnc1-c1cccc(N=C(N)N)c1.Cl.Cl
InChIInChI=1S/C13H14N4.2ClH/c1-9-4-3-7-16-12(9)10-5-2-6-11(8-10)17-13(14)15;;/h2-8H,1H3,(H4,14,15,17);2*1H
InChIKeyAPAGKCYAZUZCFP-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.81
Rot. Bonds2

About 2-[3-(3-methyl-2-pyridinyl)phenyl]guanidine;dihydrochloride

2-[3-(3-methyl-2-pyridinyl)phenyl]guanidine;dihydrochloride (PubChem CID 18667643) has the molecular formula C13H16Cl2N4 and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-[3-(3-methyl-2-pyridinyl)phenyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[3-(3-methyl-2-pyridinyl)phenyl]guanidine;dihydrochloride
PubChem CID18667643
Molecular FormulaC13H16Cl2N4
Molecular Weight299.21 g/mol
Exact Mass298.08
IUPAC Name2-[3-(3-methyl-2-pyridinyl)phenyl]guanidine;dihydrochloride
SMILESCc1cccnc1-c1cccc(N=C(N)N)c1.Cl.Cl
InChIInChI=1S/C13H14N4.2ClH/c1-9-4-3-7-16-12(9)10-5-2-6-11(8-10)17-13(14)15;;/h2-8H,1H3,(H4,14,15,17);2*1H
InChIKeyAPAGKCYAZUZCFP-UHFFFAOYSA-N
XLogP2.81
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.81
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-[3-(3-methyl-2-pyridinyl)phenyl]guanidine;dihydrochloride?
The IUPAC name of 2-[3-(3-methyl-2-pyridinyl)phenyl]guanidine;dihydrochloride (CID 18667643) is 2-[3-(3-methyl-2-pyridinyl)phenyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-[3-(3-methyl-2-pyridinyl)phenyl]guanidine;dihydrochloride?
The canonical SMILES for 2-[3-(3-methyl-2-pyridinyl)phenyl]guanidine;dihydrochloride is Cc1cccnc1-c1cccc(N=C(N)N)c1.Cl.Cl.
What is the InChIKey of 2-[3-(3-methyl-2-pyridinyl)phenyl]guanidine;dihydrochloride?
The InChIKey is APAGKCYAZUZCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4.2ClH/c1-9-4-3-7-16-12(9)10-5-2-6-11(8-10)17-13(14)15;;/h2-8H,1H3,(H4,14,15,17);2*1H.
What are the key properties of 2-[3-(3-methyl-2-pyridinyl)phenyl]guanidine;dihydrochloride?
2-[3-(3-methyl-2-pyridinyl)phenyl]guanidine;dihydrochloride has a molecular weight of 299.21 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methyl-2-pyridinyl)phenyl]guanidine;dihydrochloride is sourced from PubChem (CID 18667643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).