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

C13H18FN3 — CID 111285531

IUPAC1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)N(C)Cc1cccc(F)c1
InChIInChI=1S/C13H18FN3/c1-4-8-16-13(15-2)17(3)10-11-6-5-7-12(14)9-11/h4-7,9H,1,8,10H2,2-3H3,(H,15,16)
InChIKeyAPJFTIMKYWHKOY-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.02
Rot. Bonds4

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

1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine (PubChem CID 111285531) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
PubChem CID111285531
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)N(C)Cc1cccc(F)c1
InChIInChI=1S/C13H18FN3/c1-4-8-16-13(15-2)17(3)10-11-6-5-7-12(14)9-11/h4-7,9H,1,8,10H2,2-3H3,(H,15,16)
InChIKeyAPJFTIMKYWHKOY-UHFFFAOYSA-N
XLogP2.02
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111305491
3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine
CID 111285287
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-prop-2-enylguanidine
CID 111285057
3-[7-(dimethylamino)heptyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285230
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-prop-2-enylguanidine;hydroiodide
CID 111285056
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111293025
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111285817
2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111285272
3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide
CID 111285185
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111285351
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111285140

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine (CID 111285531) is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)N(C)Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine?
The InChIKey is APJFTIMKYWHKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3/c1-4-8-16-13(15-2)17(3)10-11-6-5-7-12(14)9-11/h4-7,9H,1,8,10H2,2-3H3,(H,15,16).
What are the key properties of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine?
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine has a molecular weight of 235.31 g/mol, XLogP of 2.02, 4 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-prop-2-enylguanidine is sourced from PubChem (CID 111285531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).