1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide

C14H22ClFIN3 — CID 111129552

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1ccc(F)c(Cl)c1.I
InChIInChI=1S/C14H21ClFN3.HI/c1-3-4-5-8-18-14(17-2)19-10-11-6-7-13(16)12(15)9-11;/h6-7,9H,3-5,8,10H2,1-2H3,(H2,17,18,19);1H
InChIKeyHNKMSBCHAKXKNX-UHFFFAOYSA-N
MW413.71 g/mol
LogP3.95
Rot. Bonds6

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide

1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide (PubChem CID 111129552) has the molecular formula C14H22ClFIN3 and a molecular weight of 413.71 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
PubChem CID111129552
Molecular FormulaC14H22ClFIN3
Molecular Weight413.71 g/mol
Exact Mass413.05
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1ccc(F)c(Cl)c1.I
InChIInChI=1S/C14H21ClFN3.HI/c1-3-4-5-8-18-14(17-2)19-10-11-6-7-13(16)12(15)9-11;/h6-7,9H,3-5,8,10H2,1-2H3,(H2,17,18,19);1H
InChIKeyHNKMSBCHAKXKNX-UHFFFAOYSA-N
XLogP3.95
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.71
LogP ≤ 53.95
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-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474106
1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111151501
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111780566
1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128366
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179792
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110983164
1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine
CID 111833163
1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111150855
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111128476
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-chloro-4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111380016
1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111131872

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide (CID 111129552) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide is CCCCCN/C(=N\C)NCc1ccc(F)c(Cl)c1.I.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
The InChIKey is HNKMSBCHAKXKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3.HI/c1-3-4-5-8-18-14(17-2)19-10-11-6-7-13(16)12(15)9-11;/h6-7,9H,3-5,8,10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide has a molecular weight of 413.71 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111129552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).