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

C13H19N3O — CID 110981529

IUPAC1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1cccc(OC)c1
InChIInChI=1S/C13H19N3O/c1-4-8-15-13(14-2)16-10-11-6-5-7-12(9-11)17-3/h4-7,9H,1,8,10H2,2-3H3,(H2,14,15,16)
InChIKeyYVLPFIUOABJAQQ-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.55
Rot. Bonds5

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

1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 110981529) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID110981529
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1cccc(OC)c1
InChIInChI=1S/C13H19N3O/c1-4-8-15-13(14-2)16-10-11-6-5-7-12(9-11)17-3/h4-7,9H,1,8,10H2,2-3H3,(H2,14,15,16)
InChIKeyYVLPFIUOABJAQQ-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

2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 110980915
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110982420
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110983099
1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 111568909
1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981617
N,N-dimethyl-2-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110979574
1-[(3-methoxyphenyl)methyl]-3-prop-2-enyl-2-(pyridin-3-ylmethyl)guanidine
CID 75371572
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine
CID 111250061
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111250672
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790762

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine (CID 110981529) is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCc1cccc(OC)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is YVLPFIUOABJAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-4-8-15-13(14-2)16-10-11-6-5-7-12(9-11)17-3/h4-7,9H,1,8,10H2,2-3H3,(H2,14,15,16).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
1-[(3-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-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 110981529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).