2-tert-butyl-1-methyl-1-pentan-2-ylguanidine

C11H25N3 — CID 62362774

IUPAC2-tert-butyl-1-methyl-1-pentan-2-ylguanidine
SMILESCCCC(C)N(C)/C(N)=N/C(C)(C)C
InChIInChI=1S/C11H25N3/c1-7-8-9(2)14(6)10(12)13-11(3,4)5/h9H,7-8H2,1-6H3,(H2,12,13)
InChIKeyQCLSIVCFVRLURY-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.22
Rot. Bonds3

About 2-tert-butyl-1-methyl-1-pentan-2-ylguanidine

2-tert-butyl-1-methyl-1-pentan-2-ylguanidine (PubChem CID 62362774) has the molecular formula C11H25N3 and a molecular weight of 199.34 g/mol. Its IUPAC name is 2-tert-butyl-1-methyl-1-pentan-2-ylguanidine.

Molecular Properties

Compound Name2-tert-butyl-1-methyl-1-pentan-2-ylguanidine
PubChem CID62362774
Molecular FormulaC11H25N3
Molecular Weight199.34 g/mol
Exact Mass199.20
IUPAC Name2-tert-butyl-1-methyl-1-pentan-2-ylguanidine
SMILESCCCC(C)N(C)/C(N)=N/C(C)(C)C
InChIInChI=1S/C11H25N3/c1-7-8-9(2)14(6)10(12)13-11(3,4)5/h9H,7-8H2,1-6H3,(H2,12,13)
InChIKeyQCLSIVCFVRLURY-UHFFFAOYSA-N
XLogP2.22
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
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-tert-butyl-1-methyl-1-pentan-2-ylguanidine?
The IUPAC name of 2-tert-butyl-1-methyl-1-pentan-2-ylguanidine (CID 62362774) is 2-tert-butyl-1-methyl-1-pentan-2-ylguanidine.
What is the SMILES notation for 2-tert-butyl-1-methyl-1-pentan-2-ylguanidine?
The canonical SMILES for 2-tert-butyl-1-methyl-1-pentan-2-ylguanidine is CCCC(C)N(C)/C(N)=N/C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-methyl-1-pentan-2-ylguanidine?
The InChIKey is QCLSIVCFVRLURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3/c1-7-8-9(2)14(6)10(12)13-11(3,4)5/h9H,7-8H2,1-6H3,(H2,12,13).
What are the key properties of 2-tert-butyl-1-methyl-1-pentan-2-ylguanidine?
2-tert-butyl-1-methyl-1-pentan-2-ylguanidine has a molecular weight of 199.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-methyl-1-pentan-2-ylguanidine is sourced from PubChem (CID 62362774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).