1-tert-butyl-1,3,3-triethyl-2-methylguanidine

C12H27N3 — CID 58320218

IUPAC1-tert-butyl-1,3,3-triethyl-2-methylguanidine
SMILESCCN(CC)/C(=N\C)N(CC)C(C)(C)C
InChIInChI=1S/C12H27N3/c1-8-14(9-2)11(13-7)15(10-3)12(4,5)6/h8-10H2,1-7H3/b13-11+
InChIKeyXCYZAJRSZREDDT-ACCUITESSA-N
MW213.37 g/mol
LogP2.43
Rot. Bonds3

About 1-tert-butyl-1,3,3-triethyl-2-methylguanidine

1-tert-butyl-1,3,3-triethyl-2-methylguanidine (PubChem CID 58320218) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is 1-tert-butyl-1,3,3-triethyl-2-methylguanidine.

Molecular Properties

Compound Name1-tert-butyl-1,3,3-triethyl-2-methylguanidine
PubChem CID58320218
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC Name1-tert-butyl-1,3,3-triethyl-2-methylguanidine
SMILESCCN(CC)/C(=N\C)N(CC)C(C)(C)C
InChIInChI=1S/C12H27N3/c1-8-14(9-2)11(13-7)15(10-3)12(4,5)6/h8-10H2,1-7H3/b13-11+
InChIKeyXCYZAJRSZREDDT-ACCUITESSA-N
XLogP2.43
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
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 1-tert-butyl-1,3,3-triethyl-2-methylguanidine?
The IUPAC name of 1-tert-butyl-1,3,3-triethyl-2-methylguanidine (CID 58320218) is 1-tert-butyl-1,3,3-triethyl-2-methylguanidine.
What is the SMILES notation for 1-tert-butyl-1,3,3-triethyl-2-methylguanidine?
The canonical SMILES for 1-tert-butyl-1,3,3-triethyl-2-methylguanidine is CCN(CC)/C(=N\C)N(CC)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-1,3,3-triethyl-2-methylguanidine?
The InChIKey is XCYZAJRSZREDDT-ACCUITESSA-N. The full InChI is InChI=1S/C12H27N3/c1-8-14(9-2)11(13-7)15(10-3)12(4,5)6/h8-10H2,1-7H3/b13-11+.
What are the key properties of 1-tert-butyl-1,3,3-triethyl-2-methylguanidine?
1-tert-butyl-1,3,3-triethyl-2-methylguanidine has a molecular weight of 213.37 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1,3,3-triethyl-2-methylguanidine is sourced from PubChem (CID 58320218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).