1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine

C17H21N3O — CID 86777132

IUPAC1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NC)NCc1ccccc1COc1ccccc1
InChIInChI=1S/C17H21N3O/c1-18-17(19-2)20-12-14-8-6-7-9-15(14)13-21-16-10-4-3-5-11-16/h3-11H,12-13H2,1-2H3,(H2,18,19,20)
InChIKeyVHKVWPQABBSEEU-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.56
Rot. Bonds5

About 1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine

1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine (PubChem CID 86777132) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine
PubChem CID86777132
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NC)NCc1ccccc1COc1ccccc1
InChIInChI=1S/C17H21N3O/c1-18-17(19-2)20-12-14-8-6-7-9-15(14)13-21-16-10-4-3-5-11-16/h3-11H,12-13H2,1-2H3,(H2,18,19,20)
InChIKeyVHKVWPQABBSEEU-UHFFFAOYSA-N
XLogP2.56
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.56
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'}

Analyze 1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine with MolForge

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

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[[N'-methyl-N-[[2-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385679
1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 110914105
1,2-dimethyl-3-[(2-phenylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111108902
1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide
CID 111107616
1,2-dimethyl-3-(naphthalen-1-ylmethyl)guanidine
CID 3028482
1,2-dimethyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110893221
1-[(2-chlorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111175183
1-[(2-fluorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111265236
1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110964518
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126308
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110914553
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871103

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine (CID 86777132) is 1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine is C/N=C(\NC)NCc1ccccc1COc1ccccc1.
What is the InChIKey of 1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine?
The InChIKey is VHKVWPQABBSEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-18-17(19-2)20-12-14-8-6-7-9-15(14)13-21-16-10-4-3-5-11-16/h3-11H,12-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine?
1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine has a molecular weight of 283.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 86777132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).