1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine

C13H21N3O2 — CID 111794027

IUPAC1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCc1cc(OC)ccc1O
InChIInChI=1S/C13H21N3O2/c1-4-7-15-13(14-2)16-9-10-8-11(18-3)5-6-12(10)17/h5-6,8,17H,4,7,9H2,1-3H3,(H2,14,15,16)
InChIKeyGKEICOVMHUJQAZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.48
Rot. Bonds5

About 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine

1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine (PubChem CID 111794027) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine.

Molecular Properties

Compound Name1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine
PubChem CID111794027
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCc1cc(OC)ccc1O
InChIInChI=1S/C13H21N3O2/c1-4-7-15-13(14-2)16-9-10-8-11(18-3)5-6-12(10)17/h5-6,8,17H,4,7,9H2,1-3H3,(H2,14,15,16)
InChIKeyGKEICOVMHUJQAZ-UHFFFAOYSA-N
XLogP1.48
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794026
1-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111792760
1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine
CID 111795853
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111797735
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111793140
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111794818
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111793603
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111798507
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790341
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794004
2-methyl-1-propyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111225506
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111796485

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine?
The IUPAC name of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine (CID 111794027) is 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine.
What is the SMILES notation for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine?
The canonical SMILES for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine is CCCN/C(=N\C)NCc1cc(OC)ccc1O.
What is the InChIKey of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine?
The InChIKey is GKEICOVMHUJQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-7-15-13(14-2)16-9-10-8-11(18-3)5-6-12(10)17/h5-6,8,17H,4,7,9H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine?
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine has a molecular weight of 251.33 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine is sourced from PubChem (CID 111794027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).