2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

C15H22BrFN4 — CID 111064562

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/Cc1cc(Br)ccc1F
InChIInChI=1S/C15H22BrFN4/c1-2-21-7-3-4-13(21)10-20-15(18)19-9-11-8-12(16)5-6-14(11)17/h5-6,8,13H,2-4,7,9-10H2,1H3,(H3,18,19,20)
InChIKeyRQOFFUIDNXGYET-UHFFFAOYSA-N
MW357.27 g/mol
LogP2.48
Rot. Bonds5

About 2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111064562) has the molecular formula C15H22BrFN4 and a molecular weight of 357.27 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111064562
Molecular FormulaC15H22BrFN4
Molecular Weight357.27 g/mol
Exact Mass356.10
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/Cc1cc(Br)ccc1F
InChIInChI=1S/C15H22BrFN4/c1-2-21-7-3-4-13(21)10-20-15(18)19-9-11-8-12(16)5-6-14(11)17/h5-6,8,13H,2-4,7,9-10H2,1H3,(H3,18,19,20)
InChIKeyRQOFFUIDNXGYET-UHFFFAOYSA-N
XLogP2.48
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 52.48
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-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111077839
2-[(3-bromo-5-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111076975
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805061
2-[(3-bromo-5-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111076974
2-[(2-ethylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111817670
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111817052
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111067081
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(naphthalen-1-ylmethyl)guanidine
CID 111046360
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111804317
2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111066995

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 111064562) is 2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN1CCCC1CN/C(N)=N/Cc1cc(Br)ccc1F.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is RQOFFUIDNXGYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN4/c1-2-21-7-3-4-13(21)10-20-15(18)19-9-11-8-12(16)5-6-14(11)17/h5-6,8,13H,2-4,7,9-10H2,1H3,(H3,18,19,20).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 357.27 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111064562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).