1-tert-butyl-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine

C15H25N3O — CID 55063996

IUPAC1-tert-butyl-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine
SMILESCCOCc1ccccc1C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C15H25N3O/c1-5-19-11-13-9-7-6-8-12(13)10-17-14(16)18-15(2,3)4/h6-9H,5,10-11H2,1-4H3,(H3,16,17,18)
InChIKeyATJWRVUIXOLLRZ-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.43
Rot. Bonds5

About 1-tert-butyl-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine

1-tert-butyl-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine (PubChem CID 55063996) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-tert-butyl-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine
PubChem CID55063996
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name1-tert-butyl-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine
SMILESCCOCc1ccccc1C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C15H25N3O/c1-5-19-11-13-9-7-6-8-12(13)10-17-14(16)18-15(2,3)4/h6-9H,5,10-11H2,1-4H3,(H3,16,17,18)
InChIKeyATJWRVUIXOLLRZ-UHFFFAOYSA-N
XLogP2.43
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
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 1-tert-butyl-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine (CID 55063996) is 1-tert-butyl-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine is CCOCc1ccccc1C/N=C(\N)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is ATJWRVUIXOLLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-5-19-11-13-9-7-6-8-12(13)10-17-14(16)18-15(2,3)4/h6-9H,5,10-11H2,1-4H3,(H3,16,17,18).
What are the key properties of 1-tert-butyl-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine?
1-tert-butyl-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 263.38 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 55063996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).