1-[(E)-3,3-dimethylbutan-2-ylideneamino]-3-methylguanidine

C8H18N4 — CID 176535024

IUPAC1-[(E)-3,3-dimethylbutan-2-ylideneamino]-3-methylguanidine
SMILES[H]/N=C(\NC)N/N=C(\C)C(C)(C)C
InChIInChI=1S/C8H18N4/c1-6(8(2,3)4)11-12-7(9)10-5/h1-5H3,(H3,9,10,12)/b11-6+
InChIKeyFHWCGIPJLYLOEH-IZZDOVSWSA-N
MW170.26 g/mol
LogP1.15
Rot. Bonds1

About 1-[(E)-3,3-dimethylbutan-2-ylideneamino]-3-methylguanidine

1-[(E)-3,3-dimethylbutan-2-ylideneamino]-3-methylguanidine (PubChem CID 176535024) has the molecular formula C8H18N4 and a molecular weight of 170.26 g/mol. Its IUPAC name is 1-[(E)-3,3-dimethylbutan-2-ylideneamino]-3-methylguanidine.

Molecular Properties

Compound Name1-[(E)-3,3-dimethylbutan-2-ylideneamino]-3-methylguanidine
PubChem CID176535024
Molecular FormulaC8H18N4
Molecular Weight170.26 g/mol
Exact Mass170.15
IUPAC Name1-[(E)-3,3-dimethylbutan-2-ylideneamino]-3-methylguanidine
SMILES[H]/N=C(\NC)N/N=C(\C)C(C)(C)C
InChIInChI=1S/C8H18N4/c1-6(8(2,3)4)11-12-7(9)10-5/h1-5H3,(H3,9,10,12)/b11-6+
InChIKeyFHWCGIPJLYLOEH-IZZDOVSWSA-N
XLogP1.15
TPSA60.27 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-3,3-dimethylbutan-2-ylideneamino]-3-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3,3-dimethylbutan-2-ylideneamino]-3-methylguanidine?
The IUPAC name of 1-[(E)-3,3-dimethylbutan-2-ylideneamino]-3-methylguanidine (CID 176535024) is 1-[(E)-3,3-dimethylbutan-2-ylideneamino]-3-methylguanidine.
What is the SMILES notation for 1-[(E)-3,3-dimethylbutan-2-ylideneamino]-3-methylguanidine?
The canonical SMILES for 1-[(E)-3,3-dimethylbutan-2-ylideneamino]-3-methylguanidine is [H]/N=C(\NC)N/N=C(\C)C(C)(C)C.
What is the InChIKey of 1-[(E)-3,3-dimethylbutan-2-ylideneamino]-3-methylguanidine?
The InChIKey is FHWCGIPJLYLOEH-IZZDOVSWSA-N. The full InChI is InChI=1S/C8H18N4/c1-6(8(2,3)4)11-12-7(9)10-5/h1-5H3,(H3,9,10,12)/b11-6+.
What are the key properties of 1-[(E)-3,3-dimethylbutan-2-ylideneamino]-3-methylguanidine?
1-[(E)-3,3-dimethylbutan-2-ylideneamino]-3-methylguanidine has a molecular weight of 170.26 g/mol, XLogP of 1.15, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3,3-dimethylbutan-2-ylideneamino]-3-methylguanidine is sourced from PubChem (CID 176535024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).