1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine

C13H21N3O — CID 111031466

IUPAC1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
SMILESCOCC(C)N/C(N)=N/Cc1ccccc1C
InChIInChI=1S/C13H21N3O/c1-10-6-4-5-7-12(10)8-15-13(14)16-11(2)9-17-3/h4-7,11H,8-9H2,1-3H3,(H3,14,15,16)
InChIKeyHOFQYHREGRNGNY-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.43
Rot. Bonds5

About 1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine

1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine (PubChem CID 111031466) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
PubChem CID111031466
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
SMILESCOCC(C)N/C(N)=N/Cc1ccccc1C
InChIInChI=1S/C13H21N3O/c1-10-6-4-5-7-12(10)8-15-13(14)16-11(2)9-17-3/h4-7,11H,8-9H2,1-3H3,(H3,14,15,16)
InChIKeyHOFQYHREGRNGNY-UHFFFAOYSA-N
XLogP1.43
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.43
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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Related Compounds

1-(1-methoxypropan-2-yl)-2-[2-(2-methylphenyl)ethyl]guanidine
CID 111031315
2-[(2-ethylphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111817664
2-[(2-fluorophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111026675
1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine
CID 110919328
1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
CID 116513489
1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111046375
2-[(2-ethoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111044339
1-(1-methoxypropan-2-yl)-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111086938
1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111070759
1-(1-methoxypropan-2-yl)-2-[(3-methylfuran-2-yl)methyl]guanidine
CID 122082754
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111053111
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111082272

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine (CID 111031466) is 1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine is COCC(C)N/C(N)=N/Cc1ccccc1C.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine?
The InChIKey is HOFQYHREGRNGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10-6-4-5-7-12(10)8-15-13(14)16-11(2)9-17-3/h4-7,11H,8-9H2,1-3H3,(H3,14,15,16).
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine?
1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine has a molecular weight of 235.33 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111031466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).