2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine

C11H15BrFN3O — CID 24989762

IUPAC2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccc(OCCC[18F])c(Br)c1
InChIInChI=1S/C11H15BrFN3O/c12-9-6-8(7-16-11(14)15)2-3-10(9)17-5-1-4-13/h2-3,6H,1,4-5,7H2,(H4,14,15,16)/i13-1
InChIKeyZYULQCDNUYJBRI-HSGWXFLFSA-N
MW303.17 g/mol
LogP1.96
Rot. Bonds6

About 2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine

2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine (PubChem CID 24989762) has the molecular formula C11H15BrFN3O and a molecular weight of 303.17 g/mol. Its IUPAC name is 2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine
PubChem CID24989762
Molecular FormulaC11H15BrFN3O
Molecular Weight303.17 g/mol
Exact Mass302.04
IUPAC Name2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccc(OCCC[18F])c(Br)c1
InChIInChI=1S/C11H15BrFN3O/c12-9-6-8(7-16-11(14)15)2-3-10(9)17-5-1-4-13/h2-3,6H,1,4-5,7H2,(H4,14,15,16)/i13-1
InChIKeyZYULQCDNUYJBRI-HSGWXFLFSA-N
XLogP1.96
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 51.96
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

N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide
CID 59470535
3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite
CID 138502564
2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine
CID 139542544
2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene
CID 146615447
2-[[4-(2-fluoroethoxy)-3-iodophenyl]methyl]guanidine
CID 71510557
3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid
CID 175167019
N'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide
CID 157202241
2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine
CID 144552133
3-[2-bromo-4-(hydroxymethyl)phenoxy]propan-1-ol
CID 63050271
2-[3-bromo-4-[5-[2-bromo-4-(diaminomethylideneamino)phenoxy]pentoxy]phenyl]guanidine
CID 44531372
(3-bromo-4-pentoxyphenyl)methanamine
CID 63047212
1-[3-bromo-4-(2-fluoroethoxy)phenyl]propan-2-amine
CID 80696097

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine (CID 24989762) is 2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine is NC(N)=NCc1ccc(OCCC[18F])c(Br)c1.
What is the InChIKey of 2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine?
The InChIKey is ZYULQCDNUYJBRI-HSGWXFLFSA-N. The full InChI is InChI=1S/C11H15BrFN3O/c12-9-6-8(7-16-11(14)15)2-3-10(9)17-5-1-4-13/h2-3,6H,1,4-5,7H2,(H4,14,15,16)/i13-1.
What are the key properties of 2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine?
2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine has a molecular weight of 303.17 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 24989762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).