1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine

C15H24FN3O — CID 111493678

IUPAC1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCC(C)Oc1ccc(F)cc1)NC(C)(C)C
InChIInChI=1S/C15H24FN3O/c1-11(20-13-8-6-12(16)7-9-13)10-18-14(17-5)19-15(2,3)4/h6-9,11H,10H2,1-5H3,(H2,17,18,19)
InChIKeyRMZACAQKWROZAC-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.56
Rot. Bonds4

About 1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine

1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (PubChem CID 111493678) has the molecular formula C15H24FN3O and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
PubChem CID111493678
Molecular FormulaC15H24FN3O
Molecular Weight281.38 g/mol
Exact Mass281.19
IUPAC Name1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCC(C)Oc1ccc(F)cc1)NC(C)(C)C
InChIInChI=1S/C15H24FN3O/c1-11(20-13-8-6-12(16)7-9-13)10-18-14(17-5)19-15(2,3)4/h6-9,11H,10H2,1-5H3,(H2,17,18,19)
InChIKeyRMZACAQKWROZAC-UHFFFAOYSA-N
XLogP2.56
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.56
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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Related Compounds

1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111547220
1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111678088
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111678080
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111678242
1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111493859
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111678241
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111497509
1-[2-(4-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494395
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111677880
methyl 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111678437
1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111678050
2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111677762

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (CID 111493678) is 1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is C/N=C(/NCC(C)Oc1ccc(F)cc1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The InChIKey is RMZACAQKWROZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O/c1-11(20-13-8-6-12(16)7-9-13)10-18-14(17-5)19-15(2,3)4/h6-9,11H,10H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine has a molecular weight of 281.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111493678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).