1,2-ditert-butylguanidine

C9H21N3 — CID 23103888

IUPAC1,2-ditert-butylguanidine
SMILESCC(C)(C)/N=C(\N)NC(C)(C)C
InChIInChI=1S/C9H21N3/c1-8(2,3)11-7(10)12-9(4,5)6/h1-6H3,(H3,10,11,12)
InChIKeyHYEDIAOANXHNIR-UHFFFAOYSA-N
MW171.29 g/mol
LogP1.49
Rot. Bonds

About 1,2-ditert-butylguanidine

1,2-ditert-butylguanidine (PubChem CID 23103888) has the molecular formula C9H21N3 and a molecular weight of 171.29 g/mol. Its IUPAC name is 1,2-ditert-butylguanidine.

Molecular Properties

Compound Name1,2-ditert-butylguanidine
PubChem CID23103888
Molecular FormulaC9H21N3
Molecular Weight171.29 g/mol
Exact Mass171.17
IUPAC Name1,2-ditert-butylguanidine
SMILESCC(C)(C)/N=C(\N)NC(C)(C)C
InChIInChI=1S/C9H21N3/c1-8(2,3)11-7(10)12-9(4,5)6/h1-6H3,(H3,10,11,12)
InChIKeyHYEDIAOANXHNIR-UHFFFAOYSA-N
XLogP1.49
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 51.49
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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Related Compounds

1,2-Ditert-butyl-3-cyanoguanidine
CID 12738593
CID 10868259
CID 10868259
1-Tert-butyl-2-methylguanidine
CID 18952136
[(Tert-butylamino)-(dimethylamino)methylidene]-dimethylazanium
CID 51385382
1,2-ditert-butyl-3-(N,N'-ditert-butylcarbamimidoyl)iminoguanidine
CID 53823964
1-Tert-butyl-2,3-dimethylguanidine
CID 55284996
1-Tert-butyl-2-propan-2-ylguanidine
CID 57854231
[Amino-(tert-butylamino)methylidene]-ethylazanium
CID 58319935
1-Tert-butyl-2-ethylguanidine
CID 58319936
[Amino-(tert-butylamino)methylidene]-dimethylazanium
CID 58320102
[Amino-(tert-butylamino)methylidene]-methylazanium
CID 58320176
1-Tert-butyl-2-(2,2-dimethylpropyl)guanidine
CID 59567122

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylguanidine?
The IUPAC name of 1,2-ditert-butylguanidine (CID 23103888) is 1,2-ditert-butylguanidine.
What is the SMILES notation for 1,2-ditert-butylguanidine?
The canonical SMILES for 1,2-ditert-butylguanidine is CC(C)(C)/N=C(\N)NC(C)(C)C.
What is the InChIKey of 1,2-ditert-butylguanidine?
The InChIKey is HYEDIAOANXHNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3/c1-8(2,3)11-7(10)12-9(4,5)6/h1-6H3,(H3,10,11,12).
What are the key properties of 1,2-ditert-butylguanidine?
1,2-ditert-butylguanidine has a molecular weight of 171.29 g/mol, XLogP of 1.49, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylguanidine is sourced from PubChem (CID 23103888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).