2-[(3-methoxyphenyl)methyl]guanidine

C9H13N3O — CID 7176011

IUPAC2-[(3-methoxyphenyl)methyl]guanidine
SMILESCOc1cccc(CN=C(N)N)c1
InChIInChI=1S/C9H13N3O/c1-13-8-4-2-3-7(5-8)6-12-9(10)11/h2-5H,6H2,1H3,(H4,10,11,12)
InChIKeyVTNFFQZOYSMLIY-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.47
Rot. Bonds3

About 2-[(3-methoxyphenyl)methyl]guanidine

2-[(3-methoxyphenyl)methyl]guanidine (PubChem CID 7176011) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]guanidine
PubChem CID7176011
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-[(3-methoxyphenyl)methyl]guanidine
SMILESCOc1cccc(CN=C(N)N)c1
InChIInChI=1S/C9H13N3O/c1-13-8-4-2-3-7(5-8)6-12-9(10)11/h2-5H,6H2,1H3,(H4,10,11,12)
InChIKeyVTNFFQZOYSMLIY-UHFFFAOYSA-N
XLogP0.47
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.47
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]guanidine?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]guanidine (CID 7176011) is 2-[(3-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]guanidine is COc1cccc(CN=C(N)N)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]guanidine?
The InChIKey is VTNFFQZOYSMLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-13-8-4-2-3-7(5-8)6-12-9(10)11/h2-5H,6H2,1H3,(H4,10,11,12).
What are the key properties of 2-[(3-methoxyphenyl)methyl]guanidine?
2-[(3-methoxyphenyl)methyl]guanidine has a molecular weight of 179.22 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 7176011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).