1-methyl-1-phenylguanidine

C8H11N3 — CID 9456

IUPAC1-methyl-1-phenylguanidine
SMILES[H]/N=C(\N)N(C)c1ccccc1
InChIInChI=1S/C8H11N3/c1-11(8(9)10)7-5-3-2-4-6-7/h2-6H,1H3,(H3,9,10)
InChIKeyDSJVSLJDQPTJSK-UHFFFAOYSA-N
MW149.20 g/mol
LogP1.02
Rot. Bonds1

About 1-methyl-1-phenylguanidine

1-methyl-1-phenylguanidine (PubChem CID 9456) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 1-methyl-1-phenylguanidine.

Molecular Properties

Compound Name1-methyl-1-phenylguanidine
PubChem CID9456
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name1-methyl-1-phenylguanidine
SMILES[H]/N=C(\N)N(C)c1ccccc1
InChIInChI=1S/C8H11N3/c1-11(8(9)10)7-5-3-2-4-6-7/h2-6H,1H3,(H3,9,10)
InChIKeyDSJVSLJDQPTJSK-UHFFFAOYSA-N
XLogP1.02
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.02
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-methyl-1-phenylguanidine?
The IUPAC name of 1-methyl-1-phenylguanidine (CID 9456) is 1-methyl-1-phenylguanidine.
What is the SMILES notation for 1-methyl-1-phenylguanidine?
The canonical SMILES for 1-methyl-1-phenylguanidine is [H]/N=C(\N)N(C)c1ccccc1.
What is the InChIKey of 1-methyl-1-phenylguanidine?
The InChIKey is DSJVSLJDQPTJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-11(8(9)10)7-5-3-2-4-6-7/h2-6H,1H3,(H3,9,10).
What are the key properties of 1-methyl-1-phenylguanidine?
1-methyl-1-phenylguanidine has a molecular weight of 149.20 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-phenylguanidine is sourced from PubChem (CID 9456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).