3-amino-1-cyclopropyl-1-ethyl-2-phenylguanidine

C12H18N4 — CID 116513151

IUPAC3-amino-1-cyclopropyl-1-ethyl-2-phenylguanidine
SMILESCCN(/C(=N/c1ccccc1)NN)C1CC1
InChIInChI=1S/C12H18N4/c1-2-16(11-8-9-11)12(15-13)14-10-6-4-3-5-7-10/h3-7,11H,2,8-9,13H2,1H3,(H,14,15)
InChIKeyADRQGHGFSXWZGQ-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.62
Rot. Bonds3

About 3-amino-1-cyclopropyl-1-ethyl-2-phenylguanidine

3-amino-1-cyclopropyl-1-ethyl-2-phenylguanidine (PubChem CID 116513151) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-amino-1-cyclopropyl-1-ethyl-2-phenylguanidine.

Molecular Properties

Compound Name3-amino-1-cyclopropyl-1-ethyl-2-phenylguanidine
PubChem CID116513151
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name3-amino-1-cyclopropyl-1-ethyl-2-phenylguanidine
SMILESCCN(/C(=N/c1ccccc1)NN)C1CC1
InChIInChI=1S/C12H18N4/c1-2-16(11-8-9-11)12(15-13)14-10-6-4-3-5-7-10/h3-7,11H,2,8-9,13H2,1H3,(H,14,15)
InChIKeyADRQGHGFSXWZGQ-UHFFFAOYSA-N
XLogP1.62
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-cyclopropyl-1-ethyl-2-phenylguanidine?
The IUPAC name of 3-amino-1-cyclopropyl-1-ethyl-2-phenylguanidine (CID 116513151) is 3-amino-1-cyclopropyl-1-ethyl-2-phenylguanidine.
What is the SMILES notation for 3-amino-1-cyclopropyl-1-ethyl-2-phenylguanidine?
The canonical SMILES for 3-amino-1-cyclopropyl-1-ethyl-2-phenylguanidine is CCN(/C(=N/c1ccccc1)NN)C1CC1.
What is the InChIKey of 3-amino-1-cyclopropyl-1-ethyl-2-phenylguanidine?
The InChIKey is ADRQGHGFSXWZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-2-16(11-8-9-11)12(15-13)14-10-6-4-3-5-7-10/h3-7,11H,2,8-9,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-1-cyclopropyl-1-ethyl-2-phenylguanidine?
3-amino-1-cyclopropyl-1-ethyl-2-phenylguanidine has a molecular weight of 218.30 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-cyclopropyl-1-ethyl-2-phenylguanidine is sourced from PubChem (CID 116513151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).