1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine

C15H24FN3 — CID 111285287

IUPAC1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)N(C)Cc1cccc(F)c1
InChIInChI=1S/C15H24FN3/c1-4-5-6-10-18-15(17-2)19(3)12-13-8-7-9-14(16)11-13/h7-9,11H,4-6,10,12H2,1-3H3,(H,17,18)
InChIKeyCCWTWAJXHKDSNE-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.02
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine

1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine (PubChem CID 111285287) has the molecular formula C15H24FN3 and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine
PubChem CID111285287
Molecular FormulaC15H24FN3
Molecular Weight265.38 g/mol
Exact Mass265.20
IUPAC Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)N(C)Cc1cccc(F)c1
InChIInChI=1S/C15H24FN3/c1-4-5-6-10-18-15(17-2)19(3)12-13-8-7-9-14(16)11-13/h7-9,11H,4-6,10,12H2,1-3H3,(H,17,18)
InChIKeyCCWTWAJXHKDSNE-UHFFFAOYSA-N
XLogP3.02
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[7-(dimethylamino)heptyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285230
3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111285817
1-benzyl-1,2-dimethyl-3-pentylguanidine
CID 110951158
3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide
CID 111285185
ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111285020
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111285864
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111285241
3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285372
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111285531
3-(3-cyclopentyloxypropyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285014
2-chloro-N-[2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 111286143

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine (CID 111285287) is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine is CCCCCN/C(=N\C)N(C)Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine?
The InChIKey is CCWTWAJXHKDSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3/c1-4-5-6-10-18-15(17-2)19(3)12-13-8-7-9-14(16)11-13/h7-9,11H,4-6,10,12H2,1-3H3,(H,17,18).
What are the key properties of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine?
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine has a molecular weight of 265.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine is sourced from PubChem (CID 111285287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).