1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine

C13H19N3O — CID 110981483

IUPAC1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1ccccc1OC
InChIInChI=1S/C13H19N3O/c1-4-9-15-13(14-2)16-10-11-7-5-6-8-12(11)17-3/h4-8H,1,9-10H2,2-3H3,(H2,14,15,16)
InChIKeyVZLHEPVQCCCDHK-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.55
Rot. Bonds5

About 1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine

1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 110981483) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID110981483
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1ccccc1OC
InChIInChI=1S/C13H19N3O/c1-4-9-15-13(14-2)16-10-11-7-5-6-8-12(11)17-3/h4-8H,1,9-10H2,2-3H3,(H2,14,15,16)
InChIKeyVZLHEPVQCCCDHK-UHFFFAOYSA-N
XLogP1.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.55
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979997
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556461
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216372
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979644
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217482
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556864
1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111778465
2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110979986
1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555935
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111215477
1-(furan-2-ylmethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 110933655
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778467

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine (CID 110981483) is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCc1ccccc1OC.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is VZLHEPVQCCCDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-4-9-15-13(14-2)16-10-11-7-5-6-8-12(11)17-3/h4-8H,1,9-10H2,2-3H3,(H2,14,15,16).
What are the key properties of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 233.31 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 110981483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).