2-tert-butyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine

C13H29N3O — CID 55063811

IUPAC2-tert-butyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine
SMILESCCC(CC)N(CCOC)/C(N)=N/C(C)(C)C
InChIInChI=1S/C13H29N3O/c1-7-11(8-2)16(9-10-17-6)12(14)15-13(3,4)5/h11H,7-10H2,1-6H3,(H2,14,15)
InChIKeyXHPCEMRKBWWNAA-UHFFFAOYSA-N
MW243.39 g/mol
LogP2.24
Rot. Bonds6

About 2-tert-butyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine

2-tert-butyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine (PubChem CID 55063811) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is 2-tert-butyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine.

Molecular Properties

Compound Name2-tert-butyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine
PubChem CID55063811
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Name2-tert-butyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine
SMILESCCC(CC)N(CCOC)/C(N)=N/C(C)(C)C
InChIInChI=1S/C13H29N3O/c1-7-11(8-2)16(9-10-17-6)12(14)15-13(3,4)5/h11H,7-10H2,1-6H3,(H2,14,15)
InChIKeyXHPCEMRKBWWNAA-UHFFFAOYSA-N
XLogP2.24
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 52.24
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-pentan-3-ylguanidine?
The IUPAC name of 2-tert-butyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine (CID 55063811) is 2-tert-butyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine.
What is the SMILES notation for 2-tert-butyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine?
The canonical SMILES for 2-tert-butyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine is CCC(CC)N(CCOC)/C(N)=N/C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine?
The InChIKey is XHPCEMRKBWWNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O/c1-7-11(8-2)16(9-10-17-6)12(14)15-13(3,4)5/h11H,7-10H2,1-6H3,(H2,14,15).
What are the key properties of 2-tert-butyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine?
2-tert-butyl-1-(2-methoxyethyl)-1-pentan-3-ylguanidine has a molecular weight of 243.39 g/mol, XLogP of 2.24, 6 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-pentan-3-ylguanidine is sourced from PubChem (CID 55063811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).