2-amino-1-butan-2-yl-1-methylguanidine

C6H16N4 — CID 77053924

IUPAC2-amino-1-butan-2-yl-1-methylguanidine
SMILESCCC(C)N(C)C(N)=NN
InChIInChI=1S/C6H16N4/c1-4-5(2)10(3)6(7)9-8/h5H,4,8H2,1-3H3,(H2,7,9)
InChIKeyXMQMBWQHWNWLEK-UHFFFAOYSA-N
MW144.22 g/mol
LogP-0.09
Rot. Bonds2

About 2-amino-1-butan-2-yl-1-methylguanidine

2-amino-1-butan-2-yl-1-methylguanidine (PubChem CID 77053924) has the molecular formula C6H16N4 and a molecular weight of 144.22 g/mol. Its IUPAC name is 2-amino-1-butan-2-yl-1-methylguanidine.

Molecular Properties

Compound Name2-amino-1-butan-2-yl-1-methylguanidine
PubChem CID77053924
Molecular FormulaC6H16N4
Molecular Weight144.22 g/mol
Exact Mass144.14
IUPAC Name2-amino-1-butan-2-yl-1-methylguanidine
SMILESCCC(C)N(C)C(N)=NN
InChIInChI=1S/C6H16N4/c1-4-5(2)10(3)6(7)9-8/h5H,4,8H2,1-3H3,(H2,7,9)
InChIKeyXMQMBWQHWNWLEK-UHFFFAOYSA-N
XLogP-0.09
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 5-0.09
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'}

Analyze 2-amino-1-butan-2-yl-1-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 2-amino-1-butan-2-yl-1-methylguanidine?
The IUPAC name of 2-amino-1-butan-2-yl-1-methylguanidine (CID 77053924) is 2-amino-1-butan-2-yl-1-methylguanidine.
What is the SMILES notation for 2-amino-1-butan-2-yl-1-methylguanidine?
The canonical SMILES for 2-amino-1-butan-2-yl-1-methylguanidine is CCC(C)N(C)C(N)=NN.
What is the InChIKey of 2-amino-1-butan-2-yl-1-methylguanidine?
The InChIKey is XMQMBWQHWNWLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N4/c1-4-5(2)10(3)6(7)9-8/h5H,4,8H2,1-3H3,(H2,7,9).
What are the key properties of 2-amino-1-butan-2-yl-1-methylguanidine?
2-amino-1-butan-2-yl-1-methylguanidine has a molecular weight of 144.22 g/mol, XLogP of -0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-butan-2-yl-1-methylguanidine is sourced from PubChem (CID 77053924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).