2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide

C14H20BrFIN3 — CID 111962176

IUPAC2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1Br)NC1CC1C.I
InChIInChI=1S/C14H19BrFN3.HI/c1-3-17-14(19-13-6-9(13)2)18-8-10-7-11(16)4-5-12(10)15;/h4-5,7,9,13H,3,6,8H2,1-2H3,(H2,17,18,19);1H
InChIKeyKMPGMABYCZZYNK-UHFFFAOYSA-N
MW456.14 g/mol
LogP3.67
Rot. Bonds4

About 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide

2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (PubChem CID 111962176) has the molecular formula C14H20BrFIN3 and a molecular weight of 456.14 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
PubChem CID111962176
Molecular FormulaC14H20BrFIN3
Molecular Weight456.14 g/mol
Exact Mass454.99
IUPAC Name2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1Br)NC1CC1C.I
InChIInChI=1S/C14H19BrFN3.HI/c1-3-17-14(19-13-6-9(13)2)18-8-10-7-11(16)4-5-12(10)15;/h4-5,7,9,13H,3,6,8H2,1-2H3,(H2,17,18,19);1H
InChIKeyKMPGMABYCZZYNK-UHFFFAOYSA-N
XLogP3.67
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.14
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189999
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111889314
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111233190
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963547
2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110967221
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605046
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111521777
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962180
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111864846
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111961714
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235951
1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690508

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (CID 111962176) is 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1Br)NC1CC1C.I.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The InChIKey is KMPGMABYCZZYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3.HI/c1-3-17-14(19-13-6-9(13)2)18-8-10-7-11(16)4-5-12(10)15;/h4-5,7,9,13H,3,6,8H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide has a molecular weight of 456.14 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111962176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).