2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine

C13H21FN4 — CID 111087369

IUPAC2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/Cc1ccc(N(C)C)c(F)c1
InChIInChI=1S/C13H21FN4/c1-4-7-16-13(15)17-9-10-5-6-12(18(2)3)11(14)8-10/h5-6,8H,4,7,9H2,1-3H3,(H3,15,16,17)
InChIKeyRPYCXECXCZZQBW-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.71
Rot. Bonds5

About 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine

2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine (PubChem CID 111087369) has the molecular formula C13H21FN4 and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine
PubChem CID111087369
Molecular FormulaC13H21FN4
Molecular Weight252.34 g/mol
Exact Mass252.18
IUPAC Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/Cc1ccc(N(C)C)c(F)c1
InChIInChI=1S/C13H21FN4/c1-4-7-16-13(15)17-9-10-5-6-12(18(2)3)11(14)8-10/h5-6,8H,4,7,9H2,1-3H3,(H3,15,16,17)
InChIKeyRPYCXECXCZZQBW-UHFFFAOYSA-N
XLogP1.71
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111087390
1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111087420
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926018
2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine
CID 111045594
1-butyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111037700
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110916714
2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine
CID 111037720
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111804313
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine
CID 111817114
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide
CID 111805393
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111087397
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111087412

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine?
The IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine (CID 111087369) is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine.
What is the SMILES notation for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine?
The canonical SMILES for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine is CCCN/C(N)=N/Cc1ccc(N(C)C)c(F)c1.
What is the InChIKey of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine?
The InChIKey is RPYCXECXCZZQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4/c1-4-7-16-13(15)17-9-10-5-6-12(18(2)3)11(14)8-10/h5-6,8H,4,7,9H2,1-3H3,(H3,15,16,17).
What are the key properties of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine?
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine has a molecular weight of 252.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine is sourced from PubChem (CID 111087369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).