2-butyl-1,1,3,3-tetramethylguanidine

C9H21N3 — CID 525255

IUPAC2-butyl-1,1,3,3-tetramethylguanidine
SMILESCCCCN=C(N(C)C)N(C)C
InChIInChI=1S/C9H21N3/c1-6-7-8-10-9(11(2)3)12(4)5/h6-8H2,1-5H3
InChIKeyABQPZGFRMFRBBC-UHFFFAOYSA-N
MW171.29 g/mol
LogP1.27
Rot. Bonds3

About 2-butyl-1,1,3,3-tetramethylguanidine

2-butyl-1,1,3,3-tetramethylguanidine (PubChem CID 525255) has the molecular formula C9H21N3 and a molecular weight of 171.29 g/mol. Its IUPAC name is 2-butyl-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-butyl-1,1,3,3-tetramethylguanidine
PubChem CID525255
Molecular FormulaC9H21N3
Molecular Weight171.29 g/mol
Exact Mass171.17
IUPAC Name2-butyl-1,1,3,3-tetramethylguanidine
SMILESCCCCN=C(N(C)C)N(C)C
InChIInChI=1S/C9H21N3/c1-6-7-8-10-9(11(2)3)12(4)5/h6-8H2,1-5H3
InChIKeyABQPZGFRMFRBBC-UHFFFAOYSA-N
XLogP1.27
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-butyl-1,1,3,3-tetramethylguanidine 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-butyl-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-butyl-1,1,3,3-tetramethylguanidine (CID 525255) is 2-butyl-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-butyl-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-butyl-1,1,3,3-tetramethylguanidine is CCCCN=C(N(C)C)N(C)C.
What is the InChIKey of 2-butyl-1,1,3,3-tetramethylguanidine?
The InChIKey is ABQPZGFRMFRBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3/c1-6-7-8-10-9(11(2)3)12(4)5/h6-8H2,1-5H3.
What are the key properties of 2-butyl-1,1,3,3-tetramethylguanidine?
2-butyl-1,1,3,3-tetramethylguanidine has a molecular weight of 171.29 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 525255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).