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

C13H22IN3 — CID 111225502

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1ccccc1C.I
InChIInChI=1S/C13H21N3.HI/c1-4-9-15-13(14-3)16-10-12-8-6-5-7-11(12)2;/h5-8H,4,9-10H2,1-3H3,(H2,14,15,16);1H
InChIKeyCCWJXLXBODFYCA-UHFFFAOYSA-N
MW347.24 g/mol
LogP2.69
Rot. Bonds4

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

2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide (PubChem CID 111225502) has the molecular formula C13H22IN3 and a molecular weight of 347.24 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
PubChem CID111225502
Molecular FormulaC13H22IN3
Molecular Weight347.24 g/mol
Exact Mass347.09
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1ccccc1C.I
InChIInChI=1S/C13H21N3.HI/c1-4-9-15-13(14-3)16-10-12-8-6-5-7-11(12)2;/h5-8H,4,9-10H2,1-3H3,(H2,14,15,16);1H
InChIKeyCCWJXLXBODFYCA-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

3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111360170
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219
1-[(2-chlorophenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111175114
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-propylguanidine
CID 111227039
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227870
1-[(4-bromo-2-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782785
3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111636633
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191363
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360894
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360247
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111360795
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360407

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide (CID 111225502) is 2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCc1ccccc1C.I.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide?
The InChIKey is CCWJXLXBODFYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3.HI/c1-4-9-15-13(14-3)16-10-12-8-6-5-7-11(12)2;/h5-8H,4,9-10H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide?
2-methyl-1-[(2-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-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111225502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).