1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide

C15H26FIN4 — CID 111150855

IUPAC1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1ccc(N(C)C)c(F)c1.I
InChIInChI=1S/C15H25FN4.HI/c1-5-6-9-18-15(17-2)19-11-12-7-8-14(20(3)4)13(16)10-12;/h7-8,10H,5-6,9,11H2,1-4H3,(H2,17,18,19);1H
InChIKeyMURARJAFRIYHAH-UHFFFAOYSA-N
MW408.30 g/mol
LogP2.97
Rot. Bonds6

About 1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide

1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111150855) has the molecular formula C15H26FIN4 and a molecular weight of 408.30 g/mol. Its IUPAC name is 1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111150855
Molecular FormulaC15H26FIN4
Molecular Weight408.30 g/mol
Exact Mass408.12
IUPAC Name1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1ccc(N(C)C)c(F)c1.I
InChIInChI=1S/C15H25FN4.HI/c1-5-6-9-18-15(17-2)19-11-12-7-8-14(20(3)4)13(16)10-12;/h7-8,10H,5-6,9,11H2,1-4H3,(H2,17,18,19);1H
InChIKeyMURARJAFRIYHAH-UHFFFAOYSA-N
XLogP2.97
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974222
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245370
1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111151501
1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine
CID 111833163
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417014
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111547928
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940767
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718552
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111400114
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111151748
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129552
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963014

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide (CID 111150855) is 1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide is CCCCN/C(=N\C)NCc1ccc(N(C)C)c(F)c1.I.
What is the InChIKey of 1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is MURARJAFRIYHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN4.HI/c1-5-6-9-18-15(17-2)19-11-12-7-8-14(20(3)4)13(16)10-12;/h7-8,10H,5-6,9,11H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 408.30 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111150855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).