2-[(4-methylphenyl)methyl]guanidine

C9H13N3 — CID 25884

IUPAC2-[(4-methylphenyl)methyl]guanidine
SMILESCc1ccc(CN=C(N)N)cc1
InChIInChI=1S/C9H13N3/c1-7-2-4-8(5-3-7)6-12-9(10)11/h2-5H,6H2,1H3,(H4,10,11,12)
InChIKeyVZIQPOAQCQRQTQ-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.77
Rot. Bonds2

About 2-[(4-methylphenyl)methyl]guanidine

2-[(4-methylphenyl)methyl]guanidine (PubChem CID 25884) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]guanidine
PubChem CID25884
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name2-[(4-methylphenyl)methyl]guanidine
SMILESCc1ccc(CN=C(N)N)cc1
InChIInChI=1S/C9H13N3/c1-7-2-4-8(5-3-7)6-12-9(10)11/h2-5H,6H2,1H3,(H4,10,11,12)
InChIKeyVZIQPOAQCQRQTQ-UHFFFAOYSA-N
XLogP0.77
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.77
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 2-[(4-methylphenyl)methyl]guanidine (CID 25884) is 2-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 2-[(4-methylphenyl)methyl]guanidine is Cc1ccc(CN=C(N)N)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]guanidine?
The InChIKey is VZIQPOAQCQRQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-7-2-4-8(5-3-7)6-12-9(10)11/h2-5H,6H2,1H3,(H4,10,11,12).
What are the key properties of 2-[(4-methylphenyl)methyl]guanidine?
2-[(4-methylphenyl)methyl]guanidine has a molecular weight of 163.22 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 25884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).