2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

C14H21BrFN3O — CID 111235951

IUPAC2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1Br)NC(C)COC
InChIInChI=1S/C14H21BrFN3O/c1-4-17-14(19-10(2)9-20-3)18-8-11-7-12(16)5-6-13(11)15/h5-7,10H,4,8-9H2,1-3H3,(H2,17,18,19)
InChIKeyHVZPPSHJOFLHIE-UHFFFAOYSA-N
MW346.24 g/mol
LogP2.68
Rot. Bonds6

About 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 111235951) has the molecular formula C14H21BrFN3O and a molecular weight of 346.24 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
PubChem CID111235951
Molecular FormulaC14H21BrFN3O
Molecular Weight346.24 g/mol
Exact Mass345.09
IUPAC Name2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1Br)NC(C)COC
InChIInChI=1S/C14H21BrFN3O/c1-4-17-14(19-10(2)9-20-3)18-8-11-7-12(16)5-6-13(11)15/h5-7,10H,4,8-9H2,1-3H3,(H2,17,18,19)
InChIKeyHVZPPSHJOFLHIE-UHFFFAOYSA-N
XLogP2.68
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 52.68
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-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111237091
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235713
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234536
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605046
2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110967221
2-[2-(3,5-difluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235063
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235936
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111237987
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237549
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235808
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962176

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (CID 111235951) is 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is CCN/C(=N\Cc1cc(F)ccc1Br)NC(C)COC.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is HVZPPSHJOFLHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN3O/c1-4-17-14(19-10(2)9-20-3)18-8-11-7-12(16)5-6-13(11)15/h5-7,10H,4,8-9H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 346.24 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111235951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).