1-benzyl-1-methylguanidine

C9H13N3 — CID 9506

IUPAC1-benzyl-1-methylguanidine
SMILES[H]/N=C(\N)N(C)Cc1ccccc1
InChIInChI=1S/C9H13N3/c1-12(9(10)11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H3,10,11)
InChIKeyHRUWBAUPQXBXBY-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.01
Rot. Bonds2

About 1-benzyl-1-methylguanidine

1-benzyl-1-methylguanidine (PubChem CID 9506) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-benzyl-1-methylguanidine.

Molecular Properties

Compound Name1-benzyl-1-methylguanidine
PubChem CID9506
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name1-benzyl-1-methylguanidine
SMILES[H]/N=C(\N)N(C)Cc1ccccc1
InChIInChI=1S/C9H13N3/c1-12(9(10)11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H3,10,11)
InChIKeyHRUWBAUPQXBXBY-UHFFFAOYSA-N
XLogP1.01
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1-benzyl-1-methylguanidine?
The IUPAC name of 1-benzyl-1-methylguanidine (CID 9506) is 1-benzyl-1-methylguanidine.
What is the SMILES notation for 1-benzyl-1-methylguanidine?
The canonical SMILES for 1-benzyl-1-methylguanidine is [H]/N=C(\N)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-1-methylguanidine?
The InChIKey is HRUWBAUPQXBXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-12(9(10)11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H3,10,11).
What are the key properties of 1-benzyl-1-methylguanidine?
1-benzyl-1-methylguanidine has a molecular weight of 163.22 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methylguanidine is sourced from PubChem (CID 9506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).