2-[2-methyl-3-[(4-methylphenyl)methylamino]propyl]guanidine

C13H22N4 — CID 66580490

IUPAC2-[2-methyl-3-[(4-methylphenyl)methylamino]propyl]guanidine
SMILESCc1ccc(CNCC(C)CN=C(N)N)cc1
InChIInChI=1S/C13H22N4/c1-10-3-5-12(6-4-10)9-16-7-11(2)8-17-13(14)15/h3-6,11,16H,7-9H2,1-2H3,(H4,14,15,17)
InChIKeyVCQFGNGARBJSJO-UHFFFAOYSA-N
MW234.35 g/mol
LogP0.99
Rot. Bonds6

About 2-[2-methyl-3-[(4-methylphenyl)methylamino]propyl]guanidine

2-[2-methyl-3-[(4-methylphenyl)methylamino]propyl]guanidine (PubChem CID 66580490) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 2-[2-methyl-3-[(4-methylphenyl)methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[2-methyl-3-[(4-methylphenyl)methylamino]propyl]guanidine
PubChem CID66580490
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name2-[2-methyl-3-[(4-methylphenyl)methylamino]propyl]guanidine
SMILESCc1ccc(CNCC(C)CN=C(N)N)cc1
InChIInChI=1S/C13H22N4/c1-10-3-5-12(6-4-10)9-16-7-11(2)8-17-13(14)15/h3-6,11,16H,7-9H2,1-2H3,(H4,14,15,17)
InChIKeyVCQFGNGARBJSJO-UHFFFAOYSA-N
XLogP0.99
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-methyl-3-[(4-methylphenyl)methylamino]propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[(4-methylphenyl)methylamino]propyl]guanidine?
The IUPAC name of 2-[2-methyl-3-[(4-methylphenyl)methylamino]propyl]guanidine (CID 66580490) is 2-[2-methyl-3-[(4-methylphenyl)methylamino]propyl]guanidine.
What is the SMILES notation for 2-[2-methyl-3-[(4-methylphenyl)methylamino]propyl]guanidine?
The canonical SMILES for 2-[2-methyl-3-[(4-methylphenyl)methylamino]propyl]guanidine is Cc1ccc(CNCC(C)CN=C(N)N)cc1.
What is the InChIKey of 2-[2-methyl-3-[(4-methylphenyl)methylamino]propyl]guanidine?
The InChIKey is VCQFGNGARBJSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-10-3-5-12(6-4-10)9-16-7-11(2)8-17-13(14)15/h3-6,11,16H,7-9H2,1-2H3,(H4,14,15,17).
What are the key properties of 2-[2-methyl-3-[(4-methylphenyl)methylamino]propyl]guanidine?
2-[2-methyl-3-[(4-methylphenyl)methylamino]propyl]guanidine has a molecular weight of 234.35 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[(4-methylphenyl)methylamino]propyl]guanidine is sourced from PubChem (CID 66580490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).