1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine

C14H23N3O — CID 111026835

IUPAC1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCc1ccc(OCC/N=C(\N)NC(C)(C)C)cc1
InChIInChI=1S/C14H23N3O/c1-11-5-7-12(8-6-11)18-10-9-16-13(15)17-14(2,3)4/h5-8H,9-10H2,1-4H3,(H3,15,16,17)
InChIKeyPKRXGMXDTGRYMD-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.08
Rot. Bonds4

About 1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine

1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine (PubChem CID 111026835) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine
PubChem CID111026835
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCc1ccc(OCC/N=C(\N)NC(C)(C)C)cc1
InChIInChI=1S/C14H23N3O/c1-11-5-7-12(8-6-11)18-10-9-16-13(15)17-14(2,3)4/h5-8H,9-10H2,1-4H3,(H3,15,16,17)
InChIKeyPKRXGMXDTGRYMD-UHFFFAOYSA-N
XLogP2.08
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111036212
1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide
CID 120770579
1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806182
1-tert-butyl-2-(3-phenoxypropyl)guanidine
CID 55068831
2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine
CID 111088991
2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine
CID 111078161
1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111073048
1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110912100
1-tert-butyl-2-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752181
1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine
CID 111088299
2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026821
1,1,3,3-tetramethyl-2-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111026858

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine (CID 111026835) is 1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine is Cc1ccc(OCC/N=C(\N)NC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine?
The InChIKey is PKRXGMXDTGRYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-11-5-7-12(8-6-11)18-10-9-16-13(15)17-14(2,3)4/h5-8H,9-10H2,1-4H3,(H3,15,16,17).
What are the key properties of 1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine?
1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine has a molecular weight of 249.36 g/mol, XLogP of 2.08, 4 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-(4-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111026835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).