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

C13H17N3O — CID 111250061

IUPAC1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NCc1cccc(OC)c1
InChIInChI=1S/C13H17N3O/c1-4-8-15-13(14-2)16-10-11-6-5-7-12(9-11)17-3/h1,5-7,9H,8,10H2,2-3H3,(H2,14,15,16)
InChIKeyQDLABYFWCAREEU-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.99
Rot. Bonds4

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

1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine (PubChem CID 111250061) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine
PubChem CID111250061
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NCc1cccc(OC)c1
InChIInChI=1S/C13H17N3O/c1-4-8-15-13(14-2)16-10-11-6-5-7-12(9-11)17-3/h1,5-7,9H,8,10H2,2-3H3,(H2,14,15,16)
InChIKeyQDLABYFWCAREEU-UHFFFAOYSA-N
XLogP0.99
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.99
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293
1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981529
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111250672
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111249882
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111249559
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111249404
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111249337
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249634
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111249198
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250125

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine (CID 111250061) is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine is C#CCN/C(=N\C)NCc1cccc(OC)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine?
The InChIKey is QDLABYFWCAREEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-4-8-15-13(14-2)16-10-11-6-5-7-12(9-11)17-3/h1,5-7,9H,8,10H2,2-3H3,(H2,14,15,16).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine?
1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine has a molecular weight of 231.30 g/mol, XLogP of 0.99, 4 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-ynylguanidine is sourced from PubChem (CID 111250061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).