2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide

C13H22IN3 — CID 111226213

IUPAC2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1cccc(C)c1.I
InChIInChI=1S/C13H21N3.HI/c1-4-8-15-13(14-3)16-10-12-7-5-6-11(2)9-12;/h5-7,9H,4,8,10H2,1-3H3,(H2,14,15,16);1H
InChIKeyFNGHRYAKYBFCAK-UHFFFAOYSA-N
MW347.24 g/mol
LogP2.69
Rot. Bonds4

About 2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide

2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide (PubChem CID 111226213) has the molecular formula C13H22IN3 and a molecular weight of 347.24 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
PubChem CID111226213
Molecular FormulaC13H22IN3
Molecular Weight347.24 g/mol
Exact Mass347.09
IUPAC Name2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1cccc(C)c1.I
InChIInChI=1S/C13H21N3.HI/c1-4-8-15-13(14-3)16-10-12-7-5-6-11(2)9-12;/h5-7,9H,4,8,10H2,1-3H3,(H2,14,15,16);1H
InChIKeyFNGHRYAKYBFCAK-UHFFFAOYSA-N
XLogP2.69
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 52.69
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111226214
2-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111900589
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899620
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111877635
2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627178
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350315
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899835
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111901090
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111355284
2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111901025

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide (CID 111226213) is 2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCc1cccc(C)c1.I.
What is the InChIKey of 2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide?
The InChIKey is FNGHRYAKYBFCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3.HI/c1-4-8-15-13(14-3)16-10-12-7-5-6-11(2)9-12;/h5-7,9H,4,8,10H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide?
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide has a molecular weight of 347.24 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111226213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).