3-amino-1-ethyl-1-(2-ethylbutyl)-2-propan-2-ylguanidine

C12H28N4 — CID 104884798

IUPAC3-amino-1-ethyl-1-(2-ethylbutyl)-2-propan-2-ylguanidine
SMILESCCC(CC)CN(CC)/C(=N/C(C)C)NN
InChIInChI=1S/C12H28N4/c1-6-11(7-2)9-16(8-3)12(15-13)14-10(4)5/h10-11H,6-9,13H2,1-5H3,(H,14,15)
InChIKeyXZUIOGVMKFWSLF-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.97
Rot. Bonds6

About 3-amino-1-ethyl-1-(2-ethylbutyl)-2-propan-2-ylguanidine

3-amino-1-ethyl-1-(2-ethylbutyl)-2-propan-2-ylguanidine (PubChem CID 104884798) has the molecular formula C12H28N4 and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-amino-1-ethyl-1-(2-ethylbutyl)-2-propan-2-ylguanidine.

Molecular Properties

Compound Name3-amino-1-ethyl-1-(2-ethylbutyl)-2-propan-2-ylguanidine
PubChem CID104884798
Molecular FormulaC12H28N4
Molecular Weight228.38 g/mol
Exact Mass228.23
IUPAC Name3-amino-1-ethyl-1-(2-ethylbutyl)-2-propan-2-ylguanidine
SMILESCCC(CC)CN(CC)/C(=N/C(C)C)NN
InChIInChI=1S/C12H28N4/c1-6-11(7-2)9-16(8-3)12(15-13)14-10(4)5/h10-11H,6-9,13H2,1-5H3,(H,14,15)
InChIKeyXZUIOGVMKFWSLF-UHFFFAOYSA-N
XLogP1.97
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.97
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-ethylbutyl)-2-propan-2-ylguanidine?
The IUPAC name of 3-amino-1-ethyl-1-(2-ethylbutyl)-2-propan-2-ylguanidine (CID 104884798) is 3-amino-1-ethyl-1-(2-ethylbutyl)-2-propan-2-ylguanidine.
What is the SMILES notation for 3-amino-1-ethyl-1-(2-ethylbutyl)-2-propan-2-ylguanidine?
The canonical SMILES for 3-amino-1-ethyl-1-(2-ethylbutyl)-2-propan-2-ylguanidine is CCC(CC)CN(CC)/C(=N/C(C)C)NN.
What is the InChIKey of 3-amino-1-ethyl-1-(2-ethylbutyl)-2-propan-2-ylguanidine?
The InChIKey is XZUIOGVMKFWSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4/c1-6-11(7-2)9-16(8-3)12(15-13)14-10(4)5/h10-11H,6-9,13H2,1-5H3,(H,14,15).
What are the key properties of 3-amino-1-ethyl-1-(2-ethylbutyl)-2-propan-2-ylguanidine?
3-amino-1-ethyl-1-(2-ethylbutyl)-2-propan-2-ylguanidine has a molecular weight of 228.38 g/mol, XLogP of 1.97, 6 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-ethylbutyl)-2-propan-2-ylguanidine is sourced from PubChem (CID 104884798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).