2-butan-2-ylguanidine

C5H13N3 — CID 18621175

IUPAC2-butan-2-ylguanidine
SMILESCCC(C)N=C(N)N
InChIInChI=1S/C5H13N3/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3,(H4,6,7,8)
InChIKeyAMZPEYQFWOGGDD-UHFFFAOYSA-N
MW115.18 g/mol
LogP0.06
Rot. Bonds2

About 2-butan-2-ylguanidine

2-butan-2-ylguanidine (PubChem CID 18621175) has the molecular formula C5H13N3 and a molecular weight of 115.18 g/mol. Its IUPAC name is 2-butan-2-ylguanidine.

Molecular Properties

Compound Name2-butan-2-ylguanidine
PubChem CID18621175
Molecular FormulaC5H13N3
Molecular Weight115.18 g/mol
Exact Mass115.11
IUPAC Name2-butan-2-ylguanidine
SMILESCCC(C)N=C(N)N
InChIInChI=1S/C5H13N3/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3,(H4,6,7,8)
InChIKeyAMZPEYQFWOGGDD-UHFFFAOYSA-N
XLogP0.06
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.06
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 2-butan-2-ylguanidine?
The IUPAC name of 2-butan-2-ylguanidine (CID 18621175) is 2-butan-2-ylguanidine.
What is the SMILES notation for 2-butan-2-ylguanidine?
The canonical SMILES for 2-butan-2-ylguanidine is CCC(C)N=C(N)N.
What is the InChIKey of 2-butan-2-ylguanidine?
The InChIKey is AMZPEYQFWOGGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3,(H4,6,7,8).
What are the key properties of 2-butan-2-ylguanidine?
2-butan-2-ylguanidine has a molecular weight of 115.18 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylguanidine is sourced from PubChem (CID 18621175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).