2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide

C14H22BrFIN3 — CID 110943927

IUPAC2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)c(F)c1)NC(C)CC.I
InChIInChI=1S/C14H21BrFN3.HI/c1-4-10(3)19-14(17-5-2)18-9-11-6-7-12(15)13(16)8-11;/h6-8,10H,4-5,9H2,1-3H3,(H2,17,18,19);1H
InChIKeyORRPRIBSQWPTHZ-UHFFFAOYSA-N
MW458.16 g/mol
LogP4.06
Rot. Bonds5

About 2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide

2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide (PubChem CID 110943927) has the molecular formula C14H22BrFIN3 and a molecular weight of 458.16 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide
PubChem CID110943927
Molecular FormulaC14H22BrFIN3
Molecular Weight458.16 g/mol
Exact Mass457.00
IUPAC Name2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)c(F)c1)NC(C)CC.I
InChIInChI=1S/C14H21BrFN3.HI/c1-4-10(3)19-14(17-5-2)18-9-11-6-7-12(15)13(16)8-11;/h6-8,10H,4-5,9H2,1-3H3,(H2,17,18,19);1H
InChIKeyORRPRIBSQWPTHZ-UHFFFAOYSA-N
XLogP4.06
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.16
LogP ≤ 54.06
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

1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110945837
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715620
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629017
1-butan-2-yl-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 110946251
1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110943269
1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine
CID 110944638
N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110944119
1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 110943354
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404306
1-butan-2-yl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine
CID 110943262
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926018
2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide
CID 110945243

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide (CID 110943927) is 2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(Br)c(F)c1)NC(C)CC.I.
What is the InChIKey of 2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide?
The InChIKey is ORRPRIBSQWPTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN3.HI/c1-4-10(3)19-14(17-5-2)18-9-11-6-7-12(15)13(16)8-11;/h6-8,10H,4-5,9H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide?
2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide has a molecular weight of 458.16 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110943927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).