2-tert-butyl-1-(2-methoxyethyl)-1-(2-methylpropyl)guanidine

C12H27N3O — CID 62361465

IUPAC2-tert-butyl-1-(2-methoxyethyl)-1-(2-methylpropyl)guanidine
SMILESCOCCN(CC(C)C)/C(N)=N/C(C)(C)C
InChIInChI=1S/C12H27N3O/c1-10(2)9-15(7-8-16-6)11(13)14-12(3,4)5/h10H,7-9H2,1-6H3,(H2,13,14)
InChIKeyPKVAGGJIQHFVMI-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.70
Rot. Bonds5

About 2-tert-butyl-1-(2-methoxyethyl)-1-(2-methylpropyl)guanidine

2-tert-butyl-1-(2-methoxyethyl)-1-(2-methylpropyl)guanidine (PubChem CID 62361465) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-tert-butyl-1-(2-methoxyethyl)-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-(2-methoxyethyl)-1-(2-methylpropyl)guanidine
PubChem CID62361465
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name2-tert-butyl-1-(2-methoxyethyl)-1-(2-methylpropyl)guanidine
SMILESCOCCN(CC(C)C)/C(N)=N/C(C)(C)C
InChIInChI=1S/C12H27N3O/c1-10(2)9-15(7-8-16-6)11(13)14-12(3,4)5/h10H,7-9H2,1-6H3,(H2,13,14)
InChIKeyPKVAGGJIQHFVMI-UHFFFAOYSA-N
XLogP1.70
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-methoxyethyl)-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-tert-butyl-1-(2-methoxyethyl)-1-(2-methylpropyl)guanidine (CID 62361465) is 2-tert-butyl-1-(2-methoxyethyl)-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-(2-methoxyethyl)-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-tert-butyl-1-(2-methoxyethyl)-1-(2-methylpropyl)guanidine is COCCN(CC(C)C)/C(N)=N/C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-(2-methoxyethyl)-1-(2-methylpropyl)guanidine?
The InChIKey is PKVAGGJIQHFVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-10(2)9-15(7-8-16-6)11(13)14-12(3,4)5/h10H,7-9H2,1-6H3,(H2,13,14).
What are the key properties of 2-tert-butyl-1-(2-methoxyethyl)-1-(2-methylpropyl)guanidine?
2-tert-butyl-1-(2-methoxyethyl)-1-(2-methylpropyl)guanidine has a molecular weight of 229.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(2-methoxyethyl)-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 62361465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).