1-ethyl-1-phenylguanidine

C9H13N3 — CID 9452

IUPAC1-ethyl-1-phenylguanidine
SMILES[H]/N=C(\N)N(CC)c1ccccc1
InChIInChI=1S/C9H13N3/c1-2-12(9(10)11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,10,11)
InChIKeyXMHOJBPBXZZPBP-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.41
Rot. Bonds2

About 1-ethyl-1-phenylguanidine

1-ethyl-1-phenylguanidine (PubChem CID 9452) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-ethyl-1-phenylguanidine.

Molecular Properties

Compound Name1-ethyl-1-phenylguanidine
PubChem CID9452
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name1-ethyl-1-phenylguanidine
SMILES[H]/N=C(\N)N(CC)c1ccccc1
InChIInChI=1S/C9H13N3/c1-2-12(9(10)11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,10,11)
InChIKeyXMHOJBPBXZZPBP-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
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-ethyl-1-phenylguanidine?
The IUPAC name of 1-ethyl-1-phenylguanidine (CID 9452) is 1-ethyl-1-phenylguanidine.
What is the SMILES notation for 1-ethyl-1-phenylguanidine?
The canonical SMILES for 1-ethyl-1-phenylguanidine is [H]/N=C(\N)N(CC)c1ccccc1.
What is the InChIKey of 1-ethyl-1-phenylguanidine?
The InChIKey is XMHOJBPBXZZPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-2-12(9(10)11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,10,11).
What are the key properties of 1-ethyl-1-phenylguanidine?
1-ethyl-1-phenylguanidine has a molecular weight of 163.22 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-phenylguanidine is sourced from PubChem (CID 9452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).