2-butan-2-yl-1-prop-1-en-2-ylguanidine

C8H17N3 — CID 145461023

IUPAC2-butan-2-yl-1-prop-1-en-2-ylguanidine
SMILESC=C(C)N/C(N)=N/C(C)CC
InChIInChI=1S/C8H17N3/c1-5-7(4)11-8(9)10-6(2)3/h7H,2,5H2,1,3-4H3,(H3,9,10,11)
InChIKeyKKRUNSJHEYWUEW-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.22
Rot. Bonds3

About 2-butan-2-yl-1-prop-1-en-2-ylguanidine

2-butan-2-yl-1-prop-1-en-2-ylguanidine (PubChem CID 145461023) has the molecular formula C8H17N3 and a molecular weight of 155.24 g/mol. Its IUPAC name is 2-butan-2-yl-1-prop-1-en-2-ylguanidine.

Molecular Properties

Compound Name2-butan-2-yl-1-prop-1-en-2-ylguanidine
PubChem CID145461023
Molecular FormulaC8H17N3
Molecular Weight155.24 g/mol
Exact Mass155.14
IUPAC Name2-butan-2-yl-1-prop-1-en-2-ylguanidine
SMILESC=C(C)N/C(N)=N/C(C)CC
InChIInChI=1S/C8H17N3/c1-5-7(4)11-8(9)10-6(2)3/h7H,2,5H2,1,3-4H3,(H3,9,10,11)
InChIKeyKKRUNSJHEYWUEW-UHFFFAOYSA-N
XLogP1.22
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.22
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-yl-1-prop-1-en-2-ylguanidine?
The IUPAC name of 2-butan-2-yl-1-prop-1-en-2-ylguanidine (CID 145461023) is 2-butan-2-yl-1-prop-1-en-2-ylguanidine.
What is the SMILES notation for 2-butan-2-yl-1-prop-1-en-2-ylguanidine?
The canonical SMILES for 2-butan-2-yl-1-prop-1-en-2-ylguanidine is C=C(C)N/C(N)=N/C(C)CC.
What is the InChIKey of 2-butan-2-yl-1-prop-1-en-2-ylguanidine?
The InChIKey is KKRUNSJHEYWUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3/c1-5-7(4)11-8(9)10-6(2)3/h7H,2,5H2,1,3-4H3,(H3,9,10,11).
What are the key properties of 2-butan-2-yl-1-prop-1-en-2-ylguanidine?
2-butan-2-yl-1-prop-1-en-2-ylguanidine has a molecular weight of 155.24 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1-prop-1-en-2-ylguanidine is sourced from PubChem (CID 145461023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).