1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide

C14H22BrFIN3 — CID 111152277

IUPAC1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCc1cc(Br)ccc1F.I
InChIInChI=1S/C14H21BrFN3.HI/c1-3-4-8-18-14(17-2)19-9-7-11-10-12(15)5-6-13(11)16;/h5-6,10H,3-4,7-9H2,1-2H3,(H2,17,18,19);1H
InChIKeyBFCRIMCCCWMJJL-UHFFFAOYSA-N
MW458.16 g/mol
LogP3.71
Rot. Bonds6

About 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide

1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide (PubChem CID 111152277) has the molecular formula C14H22BrFIN3 and a molecular weight of 458.16 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
PubChem CID111152277
Molecular FormulaC14H22BrFIN3
Molecular Weight458.16 g/mol
Exact Mass457.00
IUPAC Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCc1cc(Br)ccc1F.I
InChIInChI=1S/C14H21BrFN3.HI/c1-3-4-8-18-14(17-2)19-9-7-11-10-12(15)5-6-13(11)16;/h5-6,10H,3-4,7-9H2,1-2H3,(H2,17,18,19);1H
InChIKeyBFCRIMCCCWMJJL-UHFFFAOYSA-N
XLogP3.71
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.16
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110983285
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111965479
1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111077848
1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111946153
1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111781327
1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150893
1-(2-butoxyethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361650
1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine
CID 111151144
1-[2-(2,5-difluorophenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 111573047
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111604122
1-[(5-bromo-2-fluorophenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531611
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109474595

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide (CID 111152277) is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide is CCCCN/C(=N\C)NCCc1cc(Br)ccc1F.I.
What is the InChIKey of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide?
The InChIKey is BFCRIMCCCWMJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN3.HI/c1-3-4-8-18-14(17-2)19-9-7-11-10-12(15)5-6-13(11)16;/h5-6,10H,3-4,7-9H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide?
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide has a molecular weight of 458.16 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111152277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).