3-amino-1-ethyl-1,2-di(propan-2-yl)guanidine

C9H22N4 — CID 104883546

IUPAC3-amino-1-ethyl-1,2-di(propan-2-yl)guanidine
SMILESCCN(/C(=N\C(C)C)NN)C(C)C
InChIInChI=1S/C9H22N4/c1-6-13(8(4)5)9(12-10)11-7(2)3/h7-8H,6,10H2,1-5H3,(H,11,12)
InChIKeyQJNURCVKOQRZBF-UHFFFAOYSA-N
MW186.30 g/mol
LogP0.94
Rot. Bonds3

About 3-amino-1-ethyl-1,2-di(propan-2-yl)guanidine

3-amino-1-ethyl-1,2-di(propan-2-yl)guanidine (PubChem CID 104883546) has the molecular formula C9H22N4 and a molecular weight of 186.30 g/mol. Its IUPAC name is 3-amino-1-ethyl-1,2-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name3-amino-1-ethyl-1,2-di(propan-2-yl)guanidine
PubChem CID104883546
Molecular FormulaC9H22N4
Molecular Weight186.30 g/mol
Exact Mass186.18
IUPAC Name3-amino-1-ethyl-1,2-di(propan-2-yl)guanidine
SMILESCCN(/C(=N\C(C)C)NN)C(C)C
InChIInChI=1S/C9H22N4/c1-6-13(8(4)5)9(12-10)11-7(2)3/h7-8H,6,10H2,1-5H3,(H,11,12)
InChIKeyQJNURCVKOQRZBF-UHFFFAOYSA-N
XLogP0.94
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 50.94
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-ethyl-1,2-di(propan-2-yl)guanidine?
The IUPAC name of 3-amino-1-ethyl-1,2-di(propan-2-yl)guanidine (CID 104883546) is 3-amino-1-ethyl-1,2-di(propan-2-yl)guanidine.
What is the SMILES notation for 3-amino-1-ethyl-1,2-di(propan-2-yl)guanidine?
The canonical SMILES for 3-amino-1-ethyl-1,2-di(propan-2-yl)guanidine is CCN(/C(=N\C(C)C)NN)C(C)C.
What is the InChIKey of 3-amino-1-ethyl-1,2-di(propan-2-yl)guanidine?
The InChIKey is QJNURCVKOQRZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N4/c1-6-13(8(4)5)9(12-10)11-7(2)3/h7-8H,6,10H2,1-5H3,(H,11,12).
What are the key properties of 3-amino-1-ethyl-1,2-di(propan-2-yl)guanidine?
3-amino-1-ethyl-1,2-di(propan-2-yl)guanidine has a molecular weight of 186.30 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-ethyl-1,2-di(propan-2-yl)guanidine is sourced from PubChem (CID 104883546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).