1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine

C13H20FN3O — CID 110976727

IUPAC1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCc1cccc(F)c1
InChIInChI=1S/C13H20FN3O/c1-15-13(16-7-4-8-18-2)17-10-11-5-3-6-12(14)9-11/h3,5-6,9H,4,7-8,10H2,1-2H3,(H2,15,16,17)
InChIKeyFAZHSKQRZOZOHP-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.53
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine

1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine (PubChem CID 110976727) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
PubChem CID110976727
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCc1cccc(F)c1
InChIInChI=1S/C13H20FN3O/c1-15-13(16-7-4-8-18-2)17-10-11-5-3-6-12(14)9-11/h3,5-6,9H,4,7-8,10H2,1-2H3,(H2,15,16,17)
InChIKeyFAZHSKQRZOZOHP-UHFFFAOYSA-N
XLogP1.53
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.53
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'}

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Related Compounds

1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417421
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111877455
1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128366
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111409989
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975205
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006679
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111409988
1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110973519
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
methyl 6-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111875890
1-[3-(3-fluorophenyl)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111835671
3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110973978

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine (CID 110976727) is 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine is C/N=C(\NCCCOC)NCc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine?
The InChIKey is FAZHSKQRZOZOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-15-13(16-7-4-8-18-2)17-10-11-5-3-6-12(14)9-11/h3,5-6,9H,4,7-8,10H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine?
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine has a molecular weight of 253.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine is sourced from PubChem (CID 110976727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).